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

• ChemBase ID: 216136
• Molecular Formular: C26H32N4O5
• Molecular Mass: 480.55608
• Monoisotopic Mass: 480.23727014
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C26H32N4O5/c1-15(2)21(25(33)34)29-23(31)19(14-17-10-6-5-7-11-17)28-26(35)30-20-13-9-8-12-18(20)27-24(32)22(30)16(3)4/h5-13,15-16,19,21-22H,14H2,1-4H3,(H,27,32)(H,28,35)(H,29,31)(H,33,34)/t19-,21+,22-/m0/s1
• InChIKey: LSCLRBHBXHQEAW-NNWRFLSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-methyl-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]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164272046
• PubChem CID: 16406585

CALCULATED PROPERTIES

• Acid pKa: 3.6406085
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5583335
• LogD (pH = 7.4): 0.08606082
• Log P: 3.4145017
• Molar Refractivity: 130.8942 cm^3
• Polarizability: 50.255123 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds