(2S)-3-(4-hydroxyphenyl)-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: 216585
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)Cc3ccc(cc3)O)CCn1c1c(n2)cccc1
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C25H29N5O5/c31-18-11-9-17(10-12-18)16-20(23(33)34)27-22(32)8-2-1-5-13-26-25(35)30-15-14-29-21-7-4-3-6-19(21)28-24(29)30/h3-4,6-7,9-12,20,31H,1-2,5,8,13-16H2,(H,26,35)(H,27,32)(H,33,34)/t20-/m0/s1
• InChIKey: UNZSAFZOTFGIQH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-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)-3-(4-hydroxyphenyl)-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: 164272495
• PubChem CID: 16406868

CALCULATED PROPERTIES

• Acid pKa: 3.864201
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.048717
• LogD (pH = 7.4): -0.54218924
• Log P: 2.587184
• Molar Refractivity: 127.5601 cm^3
• Polarizability: 50.29013 Å^3
• Polar Surface Area: 136.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds