ISDA: 9O2X

Structural Complex

Chemical ID: A1B71

IUPAC Name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid

Formal Charge: 0

Type: non-polymer

Physiochemical Descriptor:

Formula: C12 H23 N O5

Molecular weight: 261.315

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-6-[(tert-butoxycarbonyl)amino]-2-(hydroxymethyl)hexanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(C)OC(=O)NCCCCC(CO)C(=O)O
InChI	InChI	1.06	InChI=1S/C12H23NO5/c1-12(2,3)18-11(17)13-7-5-4-6-9(8-14)10(15)16/h9,14H,4-8H2,1-3H3,(H,13,17)(H,15,16)/t9-/m0/s1
InChIKey	InChI	1.06	KSKIIYKPZVBNQC-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)NCCCC[CH](CO)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)NCCCC[C@@H](CO)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(C)OC(=O)NCCCCC(CO)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	167971322