(2S)-1-[(2S)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 215801
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: N1(C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O5/c28-20-14-27(18-10-5-4-9-16(18)24-20)23(32)25-17(13-15-7-2-1-3-8-15)21(29)26-12-6-11-19(26)22(30)31/h1-5,7-10,17,19H,6,11-14H2,(H,24,28)(H,25,32)(H,30,31)/t17-,19-/m0/s1
• InChIKey: VXFKEANCXNFNSU-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271711
• PubChem CID: 16406352

CALCULATED PROPERTIES

• Acid pKa: 3.6302373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5227673
• LogD (pH = 7.4): -1.98884
• Log P: 1.3434126
• Molar Refractivity: 116.0982 cm^3
• Polarizability: 44.03445 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds