Structural Complex
Chemical ID: 28J
IUPAC Name: D-alloisoleucine
Formal Charge: 0
Type: D-PEPTIDE LINKING
Physiochemical Descriptor:
Formula: C6 H13 N O2
Molecular weight: 131.173
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 12.01 D-alloisoleucine
OpenEye OEToolkits 1.7.6 (2R,3S)-2-azanyl-3-methyl-pentanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(C)CC
InChI InChI 1.03 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1
InChIKey InChI 1.03 AGPKZVBTJJNPAG-CRCLSJGQSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)[C@@H](N)C(O)=O
SMILES CACTVS 3.385 CC[CH](C)[CH](N)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@H](C(=O)O)N
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C(=O)O)N
Chemical Database Mapping
Database Reference ID
PubChem 6950184,94206
ChEBI 20899,85306
ZINC ZINC000000388314
SureChEMBL SCHEMBL288159
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