BENZENEBUTANOIC ACID, ?-[[(1S)-1-CARBOXYETHYL]AMINO]-, 1-ETHYL ESTER, (?S)-

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key CEIWXEQZZZHLDM-WCQYABFASA-N
Smiles CCOC(=O)[C@@H](CCc1ccccc1)[NH2+][C@@H](C)C([O-])=O
InChI
InChI=1S/C15H21NO4/c1-3-20-15(19)13(16-11(2)14(17)18)10-9-12-7-5-4-6-8-12/h4-8,11,13,16H,3,9-10H2,1-2H3,(H,17,18)/t11-,13+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H21N1O4
Molecular Weight 279.15
AlogP 1.61
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 75.63
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 82717-96-2
NORMAN SUSDAT
CONTENTS