Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Biphenyls and derivatives

Organic compounds


Benzene and substituted derivatives

Biphenyls and derivatives

Calculated Property

kind Value Source
logP 1.69 ALOGPS
logS -3.7 ALOGPS
Water Solubility 6.66e-02 g/l ALOGPS
logP 2.03 ChemAxon
IUPAC Name (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one ChemAxon
Traditional IUPAC Name (2S)-2-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one ChemAxon
Molecular Weight 323.432 ChemAxon
Monoisotopic Weight 323.199762437 ChemAxon
SMILES [H][C@](N)(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])CN ChemAxon
Molecular Formula C20H25N3O ChemAxon
InChI InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1 ChemAxon
Polar Surface Area (PSA) 72.35 ChemAxon
Refractivity 97.03 ChemAxon
Polarizability 37.68 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest basic) 9.2 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Dipeptidyl peptidase 4 : in Human