Standard Compound Records

Database Entry: cq_01235

2D-Structure

3D-Structure

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Basic Information

Name:L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid
Synonyms:L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid;327-57-1;C01933;(2S)-2-aminohexanoic acid;HMDB01645;
Molecular Weight:131.17292
Formula:C6H13NO2
CAS:327-57-1
Isomeric SMILES:CCCC[C@@H](C(=O)O)N
Canonical SMILES:CCCCC(C(=O)O)N
InChI:InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:12 mg/mL at 25 oC [SEIDELL,A (1941)]
Predicted Water Solubility:96.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.53 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.73 [Predicted by ALOGPS]; -1.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01933
PubChem SID:5038
PubChem CID:21236
ChemIDplus:
CHEBI:18347
HMDB:|HMDB01645|
PDB Component ID:|NLE|
MetaCyc ID:|L-2-AMINOHEXANOATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00399 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01645||

HMDB_EXPERIMENTAL_HSQC: HMDB01645||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3221617,21,16,135555.8N_AN_AN_A
2C4171122,15,1466175.0N_AN_AN_A
3C2211522,20,11,124433.3N_AN_AN_A
4N161022,2,377N_AN_AN_AN_A
5O15917,188N_AN_AN_AN_A
6O1481798N_AN_AN_AN_A
7C2201421,19,9,103326.1N_AN_AN_A
8C2191320,18,7,82222.4N_AN_AN_A
9C1181219,4,5,61114.1N_AN_AN_A
10H13722N_AN_A3.49N_AN_AN_A
11H11621N_AN_A1.78N_AN_AN_A
12H12621N_AN_A1.78N_AN_AN_A
13H9520N_AN_A1.29N_AN_AN_A
14H10520N_AN_A1.29N_AN_AN_A
15H7419N_AN_A1.33N_AN_AN_A
16H8419N_AN_A1.33N_AN_AN_A
17H4318N_AN_A0.96N_AN_AN_A
18H5318N_AN_A0.96N_AN_AN_A
19H6318N_AN_A0.96N_AN_AN_A
20H2216N_AN_A8.81N_AN_AN_A
21H3216N_AN_A8.81N_AN_AN_A
22H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01645||

C12N14 Mass data:131.094628667
C13N14 Mass data:137.114757694
C12N15 Mass data:132.09166356
C13N15 Mass data:138.111792587

Miscellanea

Order_Status:DONE
Organism:hsa; meta
Location:Fridge C UW Box 2 H4
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_12951|
Comments: