Standard Compound Records

Database Entry: cq_02885

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Aminoisobutanoate
Synonyms:3-Aminoisobutanoate;C05145;3-amino-2-methyl-propanoic acid;3-Amino-2-methylpropanoate
Molecular Weight:103.11976
Formula:C4H9NO2
CAS:144-90-1
Isomeric SMILES:CC(CN)C(=O)O
Canonical SMILES:CC(CN)C(=O)O
InChI:InChI=1/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:371 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.96 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05145
PubChem SID:7563
PubChem CID:64956
ChemIDplus:
CHEBI:
HMDB:|HMDB03911|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00402 ||

HMDB_EXPERIMENTAL_HSQC: HMDB03911||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161213,15,14,93345.3N_AN_AN_A
2C413916,11,1044178.5N_AN_AN_A
3C2151116,12,7,82244.0N_AN_AN_A
4C1141016,4,5,61113.7N_AN_AN_A
5O11713,166N_AN_AN_AN_A
6O1061376N_AN_AN_AN_A
7N12815,2,355N_AN_AN_AN_A
8H9516N_AN_A2.77N_AN_AN_A
9H7415N_AN_A2.755N_AN_AN_A
10H8415N_AN_A3.005N_AN_AN_A
11H4314N_AN_A1.19N_AN_AN_A
12H5314N_AN_A1.19N_AN_AN_A
13H6314N_AN_A1.19N_AN_AN_A
14H1111N_AN_A12.35N_AN_AN_A
15H2212N_AN_A2.0N_AN_AN_A
16H3212N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03911||

C12N14 Mass data:103.063328538
C13N14 Mass data:107.07674789
C12N15 Mass data:104.060363431
C13N15 Mass data:108.073782783

Miscellanea

Order_Status:DONE
Organism:atc; ath; atu; bbr; bja; bma; bme; bms; bpa; bpe; bps; bur; cal; cel; daga; dame; dbmo; dcbr; dcin; ddha; ddi; dfru; dkla; dkwa; dmgr; dre; dtni; dyli; eath; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hma; hsa; map; mlo; mmu; n; c; pae; pha; ppu; psp; rno; rpa; rsp; sil; sme; tth; vfi; bmf; bpm; bte; bxe; cch; ecsv; espu; fal; ko; noc; osa; pol; psb; pst; ret; rme; xla; cfa; dme; gga; mms; pau; pic; rde; spu
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_00824||cq_02399||cq_12202||cq_01978||cq_01969|
Comments: