(2S)-4-(methylsulfanyl)-2-[6-({2,5,7-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]butanoic acid

• ChemBase ID: 216758
• Molecular Formular: C21H29N5O4S
• Molecular Mass: 447.55106
• Monoisotopic Mass: 447.19402543
• SMILES: c12N(C(=O)NCCCCCC(=O)N[C@H](C(=O)O)CCSC)CCn1c1c(n2)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCCCCNC(=O)N1CCn2c1nc1c2cccc1
• InChI: InChI=1S/C21H29N5O4S/c1-31-14-10-16(19(28)29)23-18(27)9-3-2-6-11-22-21(30)26-13-12-25-17-8-5-4-7-15(17)24-20(25)26/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,22,30)(H,23,27)(H,28,29)/t16-/m0/s1
• InChIKey: HCWIYMYDYVRPTH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[6-({2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonyl}amino)hexanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(6-{2,5,7-triazatricyclo[6.4.0.0^2,^6]dodeca-1(12),6,8,10-tetraene-5-carbonylamino}hexanamido)butanoic acid

Database IDs

• PubChem SID: 164272668
• PubChem CID: 16406971

CALCULATED PROPERTIES

• Acid pKa: 4.145258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6207548
• LogD (pH = 7.4): -1.0771444
• Log P: 1.9955161
• Molar Refractivity: 118.0489 cm^3
• Polarizability: 46.841087 Å^3
• Polar Surface Area: 116.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds