Phenylbenzene-omega-phosphono-alpha-amino acid

HCID 4779

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Basic information

CAS: 146533-86-0
Standard SMILES: NC(Cc1cccc(-c2ccccc2CP(=O)(O)O)c1)C(=O)O
InChIKey: NCEGJIHRQBRVJQ-UHFFFAOYSA-N
Molecular formula: C16H18NO5P
Average molar mass: 335.29 g/mol
Monoisotopic mass: 335.09225967

Names & identifiers

Preferred name: Phenylbenzene-omega-phosphono-alpha-amino acid
IUPAC: 2-amino-3-[3-[2-(phosphonomethyl)phenyl]phenyl]propanoic acid

Names & synonyms

PMBAPhenylbenzene-omega-phosphono-alpha-amino acid2-amino-3-[3-[2-(phosphonomethyl)phenyl]phenyl]propanoic acid146533-86-02-amino-3-{3-[2-(phosphonomethyl)phenyl]phenyl}propanoic acidLopac0_001008GTPL4289CHEMBL1416659SCHEMBL29390508DTXSID201017650HMS3263I17Tox21_501008

Show more names

CCG-205088LP01008SDCCGSBI-0050981.P002NCGC00015789-02NCGC00015789-03NCGC00015789-04NCGC00094301-01NCGC00094301-02

Database identifiers

CAS: 146533-86-0
PubChem CID: 4779
DTXSID: DTXSID201017650
ChEMBL: CHEMBL1416659
Nikkaji: J603.121H

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 121 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 23
Formal charge: 0
Complexity: 452

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