Standard Compound Records

Database Entry: cq_01532

2D-Structure

3D-Structure

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Basic Information

Name:(3R)-beta-Leucine;(3R)-beta-2-Amino-4-methylvaleric acid;L-beta-Leucine
Synonyms:(3R)-beta-Leucine;(3R)-beta-2-Amino-4-methylvaleric acid;L-beta-Leucine;C02486;(3R)-3-amino-4-methyl-pentanoic acid;beta-leucine;3-amino-4-methylpentanoate
Molecular Weight:131.17292
Formula:C6H13NO2
CAS:
Isomeric SMILES:CC(C)[C@H](CC(=O)O)N
Canonical SMILES:CC(C)C(CC(=O)O)N
InChI:InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:125.27 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.14 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02486
PubChem SID:5499
PubChem CID:439734
ChemIDplus:
CHEBI:15604
HMDB:|HMDB03640|
PDB Component ID:
MetaCyc ID:|CPD-2041|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00444 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3211320,22,16,125552.8N_AN_AN_A
2C2201221,17,10,113344.2N_AN_AN_A
3C3221421,18,19,134436.0N_AN_AN_A
4N16921,2,377N_AN_AN_AN_A
5C4171020,15,1466177.5N_AN_AN_A
6C1181122,4,5,61117.8N_AN_AN_A
7C1191122,7,8,92117.8N_AN_AN_A
8O15817,188N_AN_AN_AN_A
9O1471798N_AN_AN_AN_A
10H12521N_AN_A2.93N_AN_AN_A
11H10420N_AN_A2.325N_AN_AN_A
12H11420N_AN_A2.575N_AN_AN_A
13H13622N_AN_A2.06N_AN_AN_A
14H4318N_AN_A1.0115N_AN_AN_A
15H5318N_AN_A1.0115N_AN_AN_A
16H6318N_AN_A1.0115N_AN_AN_A
17H7319N_AN_A1.0115N_AN_AN_A
18H8319N_AN_A1.0115N_AN_AN_A
19H9319N_AN_A1.0115N_AN_AN_A
20H2216N_AN_A2.0N_AN_AN_A
21H3216N_AN_A2.0N_AN_AN_A
22H1115N_AN_A12.35N_AN_AN_A

Mass Spectra related

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:ana; baa; ban; bar; bat; bba; bca; bce; bcl; bcz; bha; bld; bli; bsu; btk; cab; cbu; cca; ccr; chy; cmu; cpa; cpj; cpn; cps; cpt; cta; ctr; dra; gka; ilo; lpf; lpn; lpp; map; noc; oih; pae; pfl; pha; ppu; reu; sil; sma; son; sth; tte; xac; xcb; xcc; xcv; xoo; btl; bxe; fal; fra; gfo; hch; hne; ko; mes; pat; pen; pfo; reh; rha; rru; she; shm; syd; sye; syg; bay; cfe; dge; eli; gtn; mmr; mxa; pau; rxy; sal; sdn; sfr; shn; sit; xom; hsa
Location:Fridge C UW Box 3 B4
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:
Comments: