ISDA: 8A1L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KS9

IUPAC Name: (phenylmethyl) N-[(3S,4S)-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H21 N O3

Molecular weight: 263.332

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(phenylmethyl) ~{N}-[(3~{S},4~{S})-4-methyl-2-oxidanylidene-hexan-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H21NO3/c1-4-11(2)14(12(3)17)16-15(18)19-10-13-8-6-5-7-9-13/h5-9,11,14H,4,10H2,1-3H3,(H,16,18)/t11-,14-/m0/s1
InChIKey	InChI	1.06	TXYUIZZOGVQKQF-FZMZJTMJSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(C)=O
SMILES	CACTVS	3.385	CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](C)[C@@H](C(=O)C)NC(=O)OCc1ccccc1
SMILES	OpenEye OEToolkits	2.0.7	CCC(C)C(C(=O)C)NC(=O)OCc1ccccc1

Chemical Database Mapping

Database	Reference ID
PubChem	167560866