(2R)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamido]-3-phenylpropanoic acid

• ChemBase ID: 216019
• Molecular Formular: C23H26N4O5
• Molecular Mass: 438.47634
• Monoisotopic Mass: 438.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C23H26N4O5/c1-14(2)20(21(29)25-17(22(30)31)12-15-8-4-3-5-9-15)26-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,29)(H,26,32)(H,30,31)/t17-,20+/m1/s1
• InChIKey: VBFXAALSKCTOAO-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271929
• PubChem CID: 16406497

CALCULATED PROPERTIES

• Acid pKa: 3.7559276
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.21347126
• LogD (pH = 7.4): -1.3238323
• Log P: 1.9582423
• Molar Refractivity: 117.4047 cm^3
• Polarizability: 44.7513 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds