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

• ChemBase ID: 216150
• Molecular Formular: C26H31N5O6
• Molecular Mass: 509.55424
• Monoisotopic Mass: 509.22743374
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H31N5O6/c1-15(2)22-24(34)28-17-10-6-7-11-20(17)31(22)26(37)30-19(14-16-8-4-3-5-9-16)23(33)29-18(25(35)36)12-13-21(27)32/h3-11,15,18-19,22H,12-14H2,1-2H3,(H2,27,32)(H,28,34)(H,29,33)(H,30,37)(H,35,36)/t18-,19-,22-/m0/s1
• InChIKey: WHWBYXWGMLZPCA-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-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: (2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164272060
• PubChem CID: 16406597

CALCULATED PROPERTIES

• Acid pKa: 3.5268648
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.59893143
• LogD (pH = 7.4): -2.000285
• Log P: 1.3669132
• Molar Refractivity: 134.5112 cm^3
• Polarizability: 51.51563 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds