ISDA: 9Z5Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C06

IUPAC Name: (2R)-3-[(1M)-5'-benzyl-2'-carbamoyl[1,1'-biphenyl]-3-yl]-2-methylpropanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cccc(-c3ccccc3)c2)cc1

InChI: InChI=1S/C19H16/c1-3-8-16(9-4-1)14-17-10-7-13-19(15-17)18-11-5-2-6-12-18/h1-13,15H,14H2

InChI Key: VEFVUUQLAJYTQO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 N O3

Molecular weight: 373.444

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2R)-3-[(1M)-5'-benzyl-2'-carbamoyl[1,1'-biphenyl]-3-yl]-2-methylpropanoic acid
OpenEye OEToolkits	3.1.0.0	(2~{R})-3-[3-[2-aminocarbonyl-5-(phenylmethyl)phenyl]phenyl]-2-methyl-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(N)c1ccc(cc1c1cccc(CC(C)C(=O)O)c1)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C24H23NO3/c1-16(24(27)28)12-18-8-5-9-20(14-18)22-15-19(10-11-21(22)23(25)26)13-17-6-3-2-4-7-17/h2-11,14-16H,12-13H2,1H3,(H2,25,26)(H,27,28)/t16-/m1/s1
InChIKey	InChI	1.06	PXRCDPVYRPKGGI-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Cc1cccc(c1)c2cc(Cc3ccccc3)ccc2C(N)=O)C(O)=O
SMILES	CACTVS	3.385	C[CH](Cc1cccc(c1)c2cc(Cc3ccccc3)ccc2C(N)=O)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](Cc1cccc(c1)c2cc(ccc2C(=O)N)Cc3ccccc3)C(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(Cc1cccc(c1)c2cc(ccc2C(=O)N)Cc3ccccc3)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	129909859
SureChEMBL	SCHEMBL23664778