Standard Compound Records

Database Entry: cq_01158

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid
Synonyms:D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;2013-12-9;498-18-0;C01799;(2S)-2-aminopentanoic acid
Molecular Weight:117.14634
Formula:C5H11NO2
CAS:2013-12-9;498-18-0;2013-12-9 498-18-0
Isomeric SMILES:CCC[C@H](C(=O)O)N
Canonical SMILES:CCCC(C(=O)O)N
InChI:InChI=1/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Experimental Water Solubility:1E+005 mg/L [BEILSTEIN]
Predicted Water Solubility:213.17 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.01 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01799
PubChem SID:4925
PubChem CID:439575
ChemIDplus:
CHEBI:28804
HMDB:
PDB Component ID:
MetaCyc ID:|L-2-AMINOPENTANOIC-ACID|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191418,15,14,114455.5N_AN_A56.0
2C2181319,17,9,103335.8N_AN_A33.8
3C4151019,13,1255175.0N_AN_A176.3
4N14919,2,366N_AN_AN_AN_A
5C2171218,16,7,82217.0N_AN_A19.0
6O13815,177N_AN_AN_AN_A
7O1271587N_AN_AN_AN_A
8C1161117,4,5,61113.8N_AN_A14.1
9H11619N_AN_A3.49N_AN_AN_A
10H9518N_AN_A1.78N_AN_AN_A
11H10518N_AN_A1.78N_AN_AN_A
12H7417N_AN_A1.33N_AN_AN_A
13H8417N_AN_A1.33N_AN_AN_A
14H4316N_AN_A0.96N_AN_AN_A
15H5316N_AN_A0.96N_AN_AN_A
16H6316N_AN_A0.96N_AN_AN_A
17H2214N_AN_A8.81N_AN_AN_A
18H3214N_AN_A8.81N_AN_AN_A
19H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:117.078978603
C13N14 Mass data:122.095752792
C12N15 Mass data:118.076013496
C13N15 Mass data:123.092787685

Miscellanea

Order_Status:DONE
Organism:agro; meta; spom246200
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_01173|
Comments: