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A1PR2

Summary
Name:(3S)-3-[(2H-1,3-benzodioxole-4-carbonyl)amino]-3-(4-chlorophenyl)propanoic acid
Formula:C17 H14 Cl N O5
Formal charge:0
Formula weight:347.75 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3S)-3-[(2H-1,3-benzodioxole-4-carbonyl)amino]-3-(4-chlorophenyl)propanoic acid
OpenEye OEToolkits3.1.0.0(3~{S})-3-(1,3-benzodioxol-4-ylcarbonylamino)-3-(4-chlorophenyl)propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1ccc(cc1)C(CC(=O)O)NC(=O)c1cccc2OCOc12
InChIInChI1.06InChI=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
InChIKeyInChI1.06AWWUHKTWDYFUQU-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385OC(=O)C[C@H](NC(=O)c1cccc2OCOc12)c3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)C[CH](NC(=O)c1cccc2OCOc12)c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1cc(c2c(c1)OCO2)C(=O)N[C@@H](CC(=O)O)c3ccc(cc3)Cl
SMILESOpenEye OEToolkits3.1.0.0c1cc(c2c(c1)OCO2)C(=O)NC(CC(=O)O)c3ccc(cc3)Cl

262513

PDB entries from 2026-11-04

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