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

• ChemBase ID: 216581
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c12N(C(=O)N[C@H](C(=O)NCC(=O)O)C(CC)C)CCn1c1c(n2)cccc1
• Canonical SMILES: CCC([C@@H](C(=O)NCC(=O)O)NC(=O)N1CCn2c1nc1c2cccc1)C
• InChI: InChI=1S/C18H23N5O4/c1-3-11(2)15(16(26)19-10-14(24)25)21-18(27)23-9-8-22-13-7-5-4-6-12(13)20-17(22)23/h4-7,11,15H,3,8-10H2,1-2H3,(H,19,26)(H,21,27)(H,24,25)/t11?,15-/m0/s1
• InChIKey: VQENLWAOLMDJHY-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272491
• PubChem CID: 16406864

CALCULATED PROPERTIES

• Acid pKa: 3.619719
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6358129
• LogD (pH = 7.4): -2.0822551
• Log P: 1.105862
• Molar Refractivity: 95.9004 cm^3
• Polarizability: 38.27113 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