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

• ChemBase ID: 215899
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O5/c1-3-15(2)21(23(31)32)27-22(30)18(13-16-9-5-4-6-10-16)26-24(33)28-14-20(29)25-17-11-7-8-12-19(17)28/h4-12,15,18,21H,3,13-14H2,1-2H3,(H,25,29)(H,26,33)(H,27,30)(H,31,32)/t15?,18-,21-/m0/s1
• InChIKey: FQTVPJKLLODOEF-BXOUEOBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271809
• PubChem CID: 16406416

CALCULATED PROPERTIES

• Acid pKa: 3.7638853
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.66572833
• LogD (pH = 7.4): -0.87579054
• Log P: 2.402811
• Molar Refractivity: 122.0057 cm^3
• Polarizability: 46.585155 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