(2S)-4-(methylsulfanyl)-2-[(2S)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-3-phenylpropanamido]butanoic acid

• ChemBase ID: 215910
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O5S/c1-33-12-11-17(22(30)31)25-21(29)18(13-15-7-3-2-4-8-15)26-23(32)27-14-20(28)24-16-9-5-6-10-19(16)27/h2-10,17-18H,11-14H2,1H3,(H,24,28)(H,25,29)(H,26,32)(H,30,31)/t17-,18-/m0/s1
• InChIKey: YNLIGDIBUQNPDZ-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[(2S)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-3-phenylpropanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-[(2S)-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164271820
• PubChem CID: 16406422

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.6913078
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.08502858
• LogD (pH = 7.4): -1.5867842
• Log P: 1.7221755
• Molar Refractivity: 125.4978 cm^3
• Polarizability: 47.816433 Å^3
• Polar Surface Area: 127.84 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds