[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Beta amino acids and derivatives

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 3.56 ALOGPS
logS -5.1 ALOGPS
Water Solubility 3.06e-03 g/l ALOGPS
logP 3.71 ChemAxon
IUPAC Name benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate ChemAxon
Traditional IUPAC Name benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate ChemAxon
Molecular Weight 414.501 ChemAxon
Monoisotopic Weight 414.082031842 ChemAxon
SMILES [H][C@](CC(=O)NC1=NN=C(S)S1)(NC(=O)OCC1=CC=CC=C1)C1=CC=CC=C1 ChemAxon
Molecular Formula C19H18N4O3S2 ChemAxon
InChI InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1 ChemAxon
InChIKey InChIKey=AWAKNMKLVLWIIQ-OAHLLOKOSA-N ChemAxon
Polar Surface Area (PSA) 93.21 ChemAxon
Refractivity 111.23 ChemAxon
Polarizability 42.23 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 6.8 ChemAxon
pKa (strongest basic) -1.4 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Stromelysin-1 : in Human