(2R)-4-(methylsulfanyl)-2-[(2S)-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}-3-phenylpropanamido]butanoic acid

• ChemBase ID: 216132
• Molecular Formular: C26H32N4O5S
• Molecular Mass: 512.62108
• Monoisotopic Mass: 512.20934114
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCSC)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O5S/c1-16(2)22-24(32)27-18-11-7-8-12-21(18)30(22)26(35)29-20(15-17-9-5-4-6-10-17)23(31)28-19(25(33)34)13-14-36-3/h4-12,16,19-20,22H,13-15H2,1-3H3,(H,27,32)(H,28,31)(H,29,35)(H,33,34)/t19-,20+,22+/m1/s1
• InChIKey: BTVGCEKXCBYAQS-URVUXULASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272042
• PubChem CID: 16406581

CALCULATED PROPERTIES

• Acid pKa: 3.6215103
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.3038316
• LogD (pH = 7.4): -0.156984
• Log P: 3.1784348
• Molar Refractivity: 138.9873 cm^3
• Polarizability: 53.319847 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds