(2R)-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]-2-phenylacetic acid

• ChemBase ID: 216230
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c3ccccc3)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C23H25N5O4/c1-14(2)18(20(29)25-19(21(30)31)15-8-4-3-5-9-15)26-23(32)28-13-12-27-17-11-7-6-10-16(17)24-22(27)28/h3-11,14,18-19H,12-13H2,1-2H3,(H,25,29)(H,26,32)(H,30,31)/t18-,19+/m0/s1
• InChIKey: SDNXPMNXCUDQGQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)butanamido]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-3-methyl-2-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}butanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164272140
• PubChem CID: 16406649

CALCULATED PROPERTIES

• Acid pKa: 3.5701027
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8073683
• LogD (pH = 7.4): -0.6073257
• Log P: 2.587787
• Molar Refractivity: 115.6573 cm^3
• Polarizability: 45.988556 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds