(2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide

• ChemBase ID: 3614
• Molecular Formular: C24H29N3O4S
• Molecular Mass: 455.56976
• Monoisotopic Mass: 455.18787742
• SMILES: N(C(=O)N1CCOCC1)[C@H](C(=O)N[C@H](C=O)CSCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)Cc1ccccc1)CSCc1ccccc1
• InChI: InChI=1S/C24H29N3O4S/c28-16-21(18-32-17-20-9-5-2-6-10-20)25-23(29)22(15-19-7-3-1-4-8-19)26-24(30)27-11-13-31-14-12-27/h1-10,16,21-22H,11-15,17-18H2,(H,25,29)(H,26,30)/t21-,22+/m1/s1
• InChIKey: MWTQNXVXPLTHJB-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-[(morpholine-4-carbonyl)amino]-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-[(2R)-1-(benzylsulfanyl)-3-oxopropan-2-yl]-2-(morpholine-4-carbonylamino)-3-phenylpropanamide
• Synonyms: Morpholine-4-Carboxylic Acid [1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl]-Amide

Database IDs

• PubChem SID: 160967052; 46507654
• PubChem CID: 5287870

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6759205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1528888
• LogD (pH = 7.4): 2.1528869
• Log P: 2.1528888
• Molar Refractivity: 125.5158 cm^3
• Polarizability: 48.680264 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.94
• LOG S: -4.97
• Solubility (Water): 4.94e-03 g/l

DETAILS

DrugBank - DB03984

Drug information: experimental