(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]-3-phenylpropanoic acid

• ChemBase ID: 216553
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc3ccccc3)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C24H27N5O4/c1-15(2)20(21(30)25-18(22(31)32)14-16-8-4-3-5-9-16)27-24(33)29-13-12-28-19-11-7-6-10-17(19)26-23(28)29/h3-11,15,18,20H,12-14H2,1-2H3,(H,25,30)(H,27,33)(H,31,32)/t18-,20+/m1/s1
• InChIKey: GGHRVVISWFYZNR-QUCCMNQESA-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]-3-phenylpropanoic acid
• IUPAC Traditional 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-carbonylamino}butanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164272463
• PubChem CID: 16406845

CALCULATED PROPERTIES

• Acid pKa: 3.7095983
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2367944
• LogD (pH = 7.4): -0.26611295
• Log P: 2.905782
• Molar Refractivity: 120.4123 cm^3
• Polarizability: 47.83078 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds