(2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid

• ChemBase ID: 3642
• Molecular Formular: C18H26N2O5S2
• Molecular Mass: 414.53944
• Monoisotopic Mass: 414.12831394
• SMILES: S1CCN([C@@H](C1)C(=O)N[C@@H](CC(C)C)C(=O)O)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C18H26N2O5S2/c1-12(2)10-15(18(22)23)19-17(21)16-11-26-9-8-20(16)27(24,25)14-6-4-13(3)5-7-14/h4-7,12,15-16H,8-11H2,1-3H3,(H,19,21)(H,22,23)/t15-,16-/m0/s1
• InChIKey: GFEHACHKMVZGNQ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-{[(3R)-4-(4-methylbenzenesulfonyl)thiomorpholin-3-yl]formamido}pentanoic acid
• Synonyms: (3r)-4-(P-Toluenesulfonyl)-1,4-Thiazane-3-Carboxylicacid-L-Leucine

Database IDs

• PubChem SID: 160967080; 46506052
• PubChem CID: 446411

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3746898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.196983
• LogD (pH = 7.4): -1.1004359
• Log P: 2.3087397
• Molar Refractivity: 105.2115 cm^3
• Polarizability: 41.75119 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.29
• LOG S: -3.8
• Solubility (Water): 6.55e-02 g/l

DETAILS

DrugBank - DB04012

Drug information: experimental