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

• ChemBase ID: 215926
• Molecular Formular: C20H28N4O5S
• Molecular Mass: 436.52512
• Monoisotopic Mass: 436.17804102
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)CC(C)C
• InChI: InChI=1S/C20H28N4O5S/c1-12(2)10-15(18(26)22-14(19(27)28)8-9-30-3)23-20(29)24-11-17(25)21-13-6-4-5-7-16(13)24/h4-7,12,14-15H,8-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t14-,15-/m0/s1
• InChIKey: SCTNXQKCTLSROG-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271836
• PubChem CID: 16406435

CALCULATED PROPERTIES

• Acid pKa: 3.778067
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.4034226
• LogD (pH = 7.4): -1.9523638
• Log P: 1.3199593
• Molar Refractivity: 114.5524 cm^3
• Polarizability: 43.781933 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds