(2S)-3-methyl-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]butanoic acid

• ChemBase ID: 216705
• Molecular Formular: C20H27N5O4
• Molecular Mass: 401.45948
• Monoisotopic Mass: 401.20630437
• SMILES: c12N(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C20H27N5O4/c1-11(2)15(17(26)22-16(12(3)4)18(27)28)23-20(29)25-10-9-24-14-8-6-5-7-13(14)21-19(24)25/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,22,26)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: QMFZYZAKXBYMLB-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-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]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-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]butanoic acid

Database IDs

• PubChem SID: 164272615
• PubChem CID: 8016285

CALCULATED PROPERTIES

• Acid pKa: 3.6959858
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.45344585
• LogD (pH = 7.4): -1.0408795
• Log P: 2.133659
• Molar Refractivity: 104.7889 cm^3
• Polarizability: 41.940506 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