Hydrolyzed Cephalothin

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 0.83 ALOGPS
logS -4 ALOGPS
Water Solubility 3.74e-02 g/l ALOGPS
logP 1.02 ChemAxon
IUPAC Name (2S)-2-[(R)-carboxy[2-(thiophen-2-yl)acetamido]methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid ChemAxon
Traditional IUPAC Name hydrolyzed cephalothin ChemAxon
Molecular Weight 356.417 ChemAxon
Monoisotopic Weight 356.050063012 ChemAxon
SMILES [H][C@@](NC(=O)CC1=CC=CS1)(C(O)=O)[C@@]1([H])NC(C(O)=O)=C(C)CS1 ChemAxon
Molecular Formula C14H16N2O5S2 ChemAxon
InChI InChI=1S/C14H16N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12,16H,5-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1 ChemAxon
InChIKey InChIKey=JRYZEMHNDUZNMI-RYUDHWBXSA-N ChemAxon
Polar Surface Area (PSA) 115.73 ChemAxon
Refractivity 85.95 ChemAxon
Polarizability 33.68 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 3.62 ChemAxon
pKa (strongest basic) -0.87 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

  • Beta-lactamase : in Escherichia coli (strain K12)