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

• ChemBase ID: 215835
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: N1(C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C19H24N4O5/c1-11(2)16(17(25)22-9-5-8-14(22)18(26)27)21-19(28)23-10-15(24)20-12-6-3-4-7-13(12)23/h3-4,6-7,11,14,16H,5,8-10H2,1-2H3,(H,20,24)(H,21,28)(H,26,27)/t14-,16-/m0/s1
• InChIKey: KXLLMZMKIMFEFF-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271745
• PubChem CID: 7097638

CALCULATED PROPERTIES

• Acid pKa: 3.651088
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2714686
• LogD (pH = 7.4): -2.7499456
• Log P: 0.5745815
• Molar Refractivity: 100.4748 cm^3
• Polarizability: 38.176247 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds