ISDA: 15AI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PR2

IUPAC Name: (3S)-3-[(2H-1,3-benzodioxole-4-carbonyl)amino]-3-(4-chlorophenyl)propanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cccc2c1OCO2

InChI: InChI=1S/C15H13NO3/c17-15(16-9-11-5-2-1-3-6-11)12-7-4-8-13-14(12)19-10-18-13/h1-8H,9-10H2,(H,16,17)

InChI Key: PLQMHRUALWVMHI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 Cl N O5

Molecular weight: 347.750

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-3-[(2H-1,3-benzodioxole-4-carbonyl)amino]-3-(4-chlorophenyl)propanoic acid
OpenEye OEToolkits	3.1.0.0	(3~{S})-3-(1,3-benzodioxol-4-ylcarbonylamino)-3-(4-chlorophenyl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1ccc(cc1)C(CC(=O)O)NC(=O)c1cccc2OCOc12
InChI	InChI	1.06	InChI=1S/C17H14ClNO5/c18-11-6-4-10(5-7-11)13(8-15(20)21)19-17(22)12-2-1-3-14-16(12)24-9-23-14/h1-7,13H,8-9H2,(H,19,22)(H,20,21)/t13-/m0/s1
InChIKey	InChI	1.06	AWWUHKTWDYFUQU-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C[C@H](NC(=O)c1cccc2OCOc12)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1cccc2OCOc12)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1)OCO2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c2c(c1)OCO2)C(=O)NC(CC(=O)O)c3ccc(cc3)Cl