4-Carbamoyl-4-{[6-(Difluoro-Phosphono-Methyl)-Naphthalene-2-Carbonyl]-Amino}-Butyric Acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.

Naphthalenecarboxamides

Organic compounds

Benzenoids

Naphthalenes

Naphthalenecarboxylic acids and derivatives

Calculated Property

kind Value Source
logP 0.59 ALOGPS
logS -4.3 ALOGPS
Water Solubility 2.31e-02 g/l ALOGPS
logP 0.053 ChemAxon
IUPAC Name (4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid ChemAxon
Traditional IUPAC Name (4S)-4-carbamoyl-4-({6-[difluoro(phosphono)methyl]naphthalen-2-yl}formamido)butanoic acid ChemAxon
Molecular Weight 430.2966 ChemAxon
Monoisotopic Weight 430.07414383 ChemAxon
SMILES [H][C@@](CCC(O)=O)(NC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O)C(N)=O ChemAxon
Molecular Formula C17H17F2N2O7P ChemAxon
InChI InChI=1S/C17H17F2N2O7P/c18-17(19,29(26,27)28)12-4-3-9-7-11(2-1-10(9)8-12)16(25)21-13(15(20)24)5-6-14(22)23/h1-4,7-8,13H,5-6H2,(H2,20,24)(H,21,25)(H,22,23)(H2,26,27,28)/t13-/m0/s1 ChemAxon
InChIKey InChIKey=OWWCIKSGGKYNHT-ZDUSSCGKSA-N ChemAxon
Polar Surface Area (PSA) 167.02 ChemAxon
Refractivity 96.4 ChemAxon
Polarizability 37.73 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 0.5 ChemAxon
pKa (strongest basic) -1 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein phosphatase non-receptor type 1 : in Human