N-(3-MERCAPTOPROPANOYL)-D-ALANINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain.

N-acyl-aliphatic-alpha amino acids

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP 0.35 ALOGPS
logS -1.7 ALOGPS
Water Solubility 3.75e+00 g/l ALOGPS
logP -0.089 ChemAxon
IUPAC Name (2R)-2-(3-sulfanylpropanamido)propanoic acid ChemAxon
Traditional IUPAC Name (2R)-2-(3-sulfanylpropanamido)propanoic acid ChemAxon
Molecular Weight 177.221 ChemAxon
Monoisotopic Weight 177.045963913 ChemAxon
SMILES [H][C@](C)(NC(=O)CCS)C(O)=O ChemAxon
Molecular Formula C6H11NO3S ChemAxon
InChI InChI=1S/C6H11NO3S/c1-4(6(9)10)7-5(8)2-3-11/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m1/s1 ChemAxon
InChIKey InChIKey=JIAFOCJABIEPNM-SCSAIBSYSA-N ChemAxon
Polar Surface Area (PSA) 66.4 ChemAxon
Refractivity 42.37 ChemAxon
Polarizability 17.56 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 3.95 ChemAxon
pKa (strongest basic) -1.8 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 0 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Metallo-beta-lactamase L1 : in Pseudomonas maltophilia