Standard Compound Records

Database Entry: cq_00824

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(R)-3-Amino-2-methylpropanoate
Synonyms:(R)-3-Amino-2-methylpropanoate;C01205;(2R)-3-amino-2-methyl-propanoic acid;HMDB00485;D-3-Amino-isobutanoate
Molecular Weight:103.11976
Formula:C4H9NO2
CAS:
Isomeric SMILES:C[C@@H](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:365.88 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.97 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01205
PubChem SID:4429
PubChem CID:439434
ChemIDplus:
CHEBI:16320
HMDB:|HMDB00485||HMDB02299|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00485 ||

HMDB_PREDICTED_CNMR: HMDB00485 ||

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

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:hsa
Location:Fridge C UW Box 2 A3
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_02399||cq_12202||cq_01978||cq_01969||cq_02885|
Comments: