Standard Compound Records

Database Entry: cq_00927

2D-Structure

3D-Structure

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Basic Information

Name:Alanine;2-Aminopropionic acid;2-Aminopropanoic acid
Synonyms:Alanine;2-Aminopropionic acid;2-Aminopropanoic acid;(+-)-2-Aminopropionic acid;(+-)-Alanine;(R,S)-Alanine;(RS)-2-Aminopropionsaeure;302-72-7;AI3-08908;Alanine, DL-;D,L-Alanine;DL-2-Aminopropanoic acid;DL-2-Aminopropionic acid;DL-ALANINE;DL-alpha-Alanine;DL-alpha-Aminopropionic acid;EINECS 206-126-4;NSC 7602;2-aminopropanoic acid
Molecular Weight:89.09318
Formula:C3H7NO2
CAS:302-72-7
Isomeric SMILES:CC(C(=O)O)N
Canonical SMILES:CC(C(=O)O)N
InChI:InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
Experimental Water Solubility:1.66E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:446.52 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.96 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-3.05 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01401
PubChem SID:197348
PubChem CID:602
ChemIDplus:000302727
CHEBI:16449
HMDB:
PDB Component ID:|DAL|
MetaCyc ID:|L-ALPHA-ALANINE|
UM-BBD ID:
BMRB ID:|DL_Alanine|

NMR related

MMCD Experimental_NMR: expnmr_00284 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131011,12,10,72251.5N_AN_AN_A
2C411813,9,833175.0N_AN_AN_A
3C112913,4,5,61119.6N_AN_AN_A
4N10713,2,344N_AN_AN_AN_A
5O9611,155N_AN_AN_AN_A
6O851165N_AN_AN_AN_A
7H7413N_AN_A3.67N_AN_AN_A
8H4312N_AN_A1.23N_AN_AN_A
9H5312N_AN_A1.23N_AN_AN_A
10H6312N_AN_A1.23N_AN_AN_A
11H2210N_AN_A8.81N_AN_AN_A
12H3210N_AN_A8.81N_AN_AN_A
13H119N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:89.0476784741
C13N14 Mass data:92.0577429875
C12N15 Mass data:90.0447133673
C13N15 Mass data:93.0547778807

Miscellanea

Order_Status:DONE
Organism:ath; bbr; bja; bur; cal; cel; cvi; dcbr; dcgr; ddha; dkla; dkwa; dmgr; dsba; dsmi; dspd; dyli; eath; ebna; ecsi; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hma; map; mma; neu; noc; par; pfl; pha; rpa; rso; sce; tcr; zmo; aeh; bma; bpm; bps; bte; bxe; dame; dbmo; dncr; eci; ecsv; emte; esja; espu; fal; jan; ko; lma; mmr; msm; net; osa; pat; pen; pfo; pol; reh; rfr; rha; rme; rxy; syf; tbr; afer243159; aful2234; 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; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; pmul747; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; aau; afm; ani; aor; bam; bch; bcn; cdf; ckl; daga; dcin; dfru; dme; har; mfa; mms; mpt; pap; pcr; pic; pmb; pmc; pme; pmf; pmg; pna; sfu; swi; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00097||cq_00025|
Comments: