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

• ChemBase ID: 215893
• Molecular Formular: C23H25N5O6
• Molecular Mass: 467.4745
• Monoisotopic Mass: 467.18048355
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C23H25N5O6/c24-19(29)11-10-16(22(32)33)26-21(31)17(12-14-6-2-1-3-7-14)27-23(34)28-13-20(30)25-15-8-4-5-9-18(15)28/h1-9,16-17H,10-13H2,(H2,24,29)(H,25,30)(H,26,31)(H,27,34)(H,32,33)/t16-,17-/m0/s1
• InChIKey: HENJKXXPFOAHFY-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271803
• PubChem CID: 16406412

CALCULATED PROPERTIES

• Acid pKa: 3.5910113
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.9933842
• LogD (pH = 7.4): -3.4355104
• Log P: -0.08934622
• Molar Refractivity: 121.0217 cm^3
• Polarizability: 46.024994 Å^3
• Polar Surface Area: 170.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds