Standard Compound Records

Database Entry: cq_01778

2D-Structure

3D-Structure

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Basic Information

Name:4-Acetamidobutanoate;N4-Acetylaminobutanoate
Synonyms:4-Acetamidobutanoate;N4-Acetylaminobutanoate;3025-96-5;4-04-00-02604 (Beilstein Handbook Reference);4-Acetamidobutyric acid;BRN 1762288;BUTYRIC ACID, 4-ACETAMIDO-;Butanoic acid, 4-(acetylamino)- (9CI);DF 469;EINECS 221-186-1;N-Acetyl-4-aminobutanoic acid;N-Acetyl-4-aminobutyric acid;N-Acetyl-gamma-aminobutyrate;NSC 27423;gamma-Acetylaminobutyric acid;4-acetamidobutanoic acid;N-acetyl-4-aminobutyrate
Molecular Weight:145.15644
Formula:C6H11NO3
CAS:3025-96-5
Isomeric SMILES:CC(=O)NCCCC(=O)O
Canonical SMILES:CC(=O)NCCCC(=O)O
InChI:InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)
Experimental Water Solubility:
Predicted Water Solubility:1.97E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.46 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02946
PubChem SID:161259
PubChem CID:18189
ChemIDplus:003025965
CHEBI:17645
HMDB:|HMDB03681|
PDB Component ID:
MetaCyc ID:|CPD-35|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00453 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161120,14,1266177.5N_AN_AN_A
2C2201516,21,8,93333.2N_AN_AN_A
3O14916,199N_AN_AN_AN_A
4O12716109N_AN_AN_AN_A
5C2211620,19,10,112225.4N_AN_AN_A
6C2191421,15,6,74439.4N_AN_AN_A
7N151019,17,277N_AN_AN_AN_A
8C4171215,18,1355170.5N_AN_AN_A
9C1181317,3,4,51123.3N_AN_AN_A
10O1381788N_AN_AN_AN_A
11H8520N_AN_A2.23N_AN_AN_A
12H9520N_AN_A2.23N_AN_AN_A
13H10621N_AN_A1.82N_AN_AN_A
14H11621N_AN_A1.82N_AN_AN_A
15H6419N_AN_A3.2N_AN_AN_A
16H7419N_AN_A3.2N_AN_AN_A
17H3318N_AN_A2.02N_AN_AN_A
18H4318N_AN_A2.02N_AN_AN_A
19H5318N_AN_A2.02N_AN_AN_A
20H1114N_AN_A12.35N_AN_AN_A
21H2215N_AN_A8.01N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03681||

C12N14 Mass data:145.073893225
C13N14 Mass data:151.094022251
C12N15 Mass data:146.070928118
C13N15 Mass data:152.091057145

Miscellanea

Order_Status:DONE
Organism:aae; aci; ago; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; df; u; dkla; dkwa; dme; dmgr; dncr; dps; dra; dre; dsba; dsmi; dspd; dtni; dyli; eath; eba; ebna; ece; ecj; eco; ecs; ecsi; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gga; gka; gox; gvi; hal; hma; hsa; ilo; lic; lil; lpf; lpl; lpn; lp; lxx; mac; map; mba; mbo; mga; mle; mlo; mma; mmu; mpa; mpe; msu; mtc; mtu; nfa; noc; nwi; oih; pae; pai; par; pfl; pfo; pha; plu; pma; pmm; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sep; ser; sfl; sfx; sha; sil; sma; sme; son; spo; sso; ssp; sy; syn; syw; tac; tbr; tcr; tde; tfu; tth; ttj; tvo; vch; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; yps; aau; aav; aba; abo; aeh; aha; ajs; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; chu; csa; dde; dfru; ecsv; emte; esja; espu; fal; fra; ftf; ftl; gbe; gfo; hch; jan; ko; lma; lpp; maq; mav; mes; mkm; mmc; msm; mva; nar; nca; nph; osa; pat; pca; pcr; pde; pen; pin; pmi; pmn; pna; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; rxy; saa; sab; sal; saz; sbo; sdn; sfr; sfu; she; shm; shw; sit; sru; ssn; sus; syc; syd; sye; syf; syg; ter; xla; xtr; avar240292; bmel359391; cglu196627-1; cjei306537; cpel335992; noce323261; nwin323098; parc259536; reut264198; rsph272943; vcho243277; afm; ang; ani; aor; bay; bbt; bcy; bml; bmn; bmv; bra; bvi; cbo; cdf; cfa; ckl; dsy; fps; lbj; mbb; mgi; mjl; mpt; mxa; nha; pap; pau; pic; pmb; pmc; pme; pmf; pmg; ppf; rpe; rrs; sao; sat; sbl; sen; shn; slo; spc; spu; stp; swi; syr; syx; vco; vei; xom
Location:Fridge C UW Box 3 F3
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:
Comments: