Standard Compound Records

Database Entry: cq_00675

2D-Structure

3D-Structure

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Basic Information

Name:D-Alanyl-D-alanine
Synonyms:D-Alanyl-D-alanine;923-16-0;C00993;(2S)-2-(alanylamino)propanoic acid;(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;(2S)-2-[[(2S)-2-amino-1-oxo-propyl]amino]propanoic acid;D-Ala-D-Ala;alanyl-D-alanine;(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid
Molecular Weight:160.17108
Formula:C6H12N2O3
CAS:923-16-0
Isomeric SMILES:C[C@H](C(=O)N[C@H](C)C(=O)O)N
Canonical SMILES:CC(C(=O)NC(C)C(=O)O)N
InChI:InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:74 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.63 [Predicted by ALOGPS]; -3.126 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00993
PubChem SID:4239
PubChem CID:439360
ChemIDplus:
CHEBI:16576
HMDB:|HMDB03459|
PDB Component ID:
MetaCyc ID:|D-ALA-D-ALA|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00348 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3231818,17,21,124450.6N_AN_AN_A
2C4181323,15,1366175.0N_AN_AN_A
3N171223,19,488N_AN_AN_AN_A
4C1211623,8,9,102216.9N_AN_AN_A
5O151018,11010N_AN_AN_AN_A
6O138181110N_AN_AN_AN_A
7C4191417,22,1455171.5N_AN_AN_A
8C3221719,20,16,113349.9N_AN_AN_A
9O1491999N_AN_AN_AN_A
10C1201522,5,6,71120.5N_AN_AN_A
11N161122,2,377N_AN_AN_AN_A
12H12723N_AN_A4.64N_AN_AN_A
13H8521N_AN_A1.43N_AN_AN_A
14H9521N_AN_A1.43N_AN_AN_A
15H10521N_AN_A1.43N_AN_AN_A
16H11622N_AN_A3.74N_AN_AN_A
17H5420N_AN_A1.28N_AN_AN_A
18H6420N_AN_A1.28N_AN_AN_A
19H7420N_AN_A1.28N_AN_AN_A
20H4317N_AN_A8.32N_AN_AN_A
21H1115N_AN_A12.35N_AN_AN_A
22H2216N_AN_A8.81N_AN_AN_A
23H3216N_AN_A8.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:160.084792262
C13N14 Mass data:166.104921289
C12N15 Mass data:162.078862048
C13N15 Mass data:168.098991075

Miscellanea

Order_Status:DONE
Organism:aae; aci; ama; ana; atc; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bfl; bfs; bga; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cmu; cpa; cpe; cpj; cpn; cps; cpt; cta; ctc; cte; ctr; cvi; dar; deh; det; dncr; dps; dra; dvu; eath; eba; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehvu; emtr; eosa; estu; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hpj; hpy; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mbo; mca; mle; mlo; mpa; msu; mtc; mtu; neu; nfa; ngo; ma; nme; noc; nwi; oih; pac; pae; par; pcu; pfl; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rpa; rpr; rso; rsp; rty; sac; sag; sak; sam; san; sar; sas; sau; sav; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; sp; stc; sth; stl; stm; stt; sty; syc; syn; syw; tbd; tde; tel; tfu; tma; tpa; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ace; ade; aeh; aha; ajs; art; azo; baf; bam; bbk; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; csa; cya; cyb; daga; dde; dge; dvl; eci; ecp; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hch; hha; hne; hpa; hso; jan; ko; ldb; lsa; lsl; lwe; mag; mav; mes; mgm; mkm; mmc; mmr; msm; mta; mva; mxa; nar; nca; net; nha; nma; nmu; pat; pca; pcr; pde; pen; pfo; pin; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; ssp; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; hsa; afer243159; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpyl85963; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mkan190192; mlep1769; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nsen222891; nwin323098; pacn267747; parc259536; pcar338963; pfa; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; twhi203267; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; acr; afw; amt; apl; asu; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; ccv; cdf; cfe; cha; cjd; cjj; ckl; cmi; csc; cth; deb; dno; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftn; ftw; har; hip; hiq; kra; lbj; lbu; lip; llm; lre; maq; mbb; mem; mfa; mgi; mjl; mms; mmw; mpt; msi; nis; nmc; nse; oan; ots; pau; pla; pmb; pmc; pme; pmf; pmg; pnu; ppf; prw; pvi; rrs; rsh; rsq; sah; saj; sbl; sbm; sen; sfu; sfv; shn; slo; smd; spc; spf; ssa; stp; sun; swi; syr; syx; tme; tpt; vco; vei; vok; xau; xom; yen; ypi; ypp
Location:Fridge C UW Box 1 J5
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:
Comments: