Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid.

Phenylacetic acid derivatives

Organic compounds


Benzene and substituted derivatives

Phenylacetic acid derivatives

Calculated Property

kind Value Source
logP 0.52 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.01e-01 g/l ALOGPS
logP -0.049 ChemAxon
IUPAC Name (2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid ChemAxon
Traditional IUPAC Name (2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid ChemAxon
Molecular Weight 239.294 ChemAxon
Monoisotopic Weight 239.072847365 ChemAxon
SMILES NC(N)=NC1=CC=CC(=C1)[C@@H](CS)C(O)=O ChemAxon
Molecular Formula C10H13N3O2S ChemAxon
InChI InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1 ChemAxon
Polar Surface Area (PSA) 101.7 ChemAxon
Refractivity 65.82 ChemAxon
Polarizability 24.36 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 3.74 ChemAxon
pKa (strongest basic) 11.16 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Carboxypeptidase B : in Human