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

• ChemBase ID: 216698
• Molecular Formular: C19H25N5O4
• Molecular Mass: 387.4329
• Monoisotopic Mass: 387.19065431
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)C)CCn1c1c(n2)cccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C19H25N5O4/c1-13(17(26)27)21-16(25)9-3-2-6-10-20-19(28)24-12-11-23-15-8-5-4-7-14(15)22-18(23)24/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,28)(H,21,25)(H,26,27)/t13-/m0/s1
• InChIKey: QELBFFBAFBPZCQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-(6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)propanoic acid

Database IDs

• PubChem SID: 164272608
• PubChem CID: 8016282

CALCULATED PROPERTIES

• Acid pKa: 4.0993633
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07485161
• LogD (pH = 7.4): -1.758152
• Log P: 1.2573835
• Molar Refractivity: 100.9602 cm^3
• Polarizability: 40.10534 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds