methyl (2S)-2-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase ID: 223438
• Molecular Formular: C17H21N3O6S
• Molecular Mass: 395.43014
• Monoisotopic Mass: 395.11510641
• SMILES: N1(c2cc(NC(=O)C(=O)N[C@H](C(=O)OC)CCSC)ccc2OCC1=O)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C17H21N3O6S/c1-20-12-8-10(4-5-13(12)26-9-14(20)21)18-15(22)16(23)19-11(6-7-27-3)17(24)25-2/h4-5,8,11H,6-7,9H2,1-3H3,(H,18,22)(H,19,23)/t11-/m0/s1
• InChIKey: FERSINRMFVCOPR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-{[(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)carbamoyl]formamido}-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164279348
• PubChem CID: 49652227

CALCULATED PROPERTIES

• Acid pKa: 10.985191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07678667
• LogD (pH = 7.4): 0.07668531
• Log P: 0.076787956
• Molar Refractivity: 99.7541 cm^3
• Polarizability: 38.103344 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds