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

• ChemBase ID: 216629
• Molecular Formular: C21H21N5O4
• Molecular Mass: 407.42254
• Monoisotopic Mass: 407.15935418
• SMILES: c12N(C(=O)N[C@H](C(=O)NCC(=O)O)Cc3ccccc3)CCn1c1c(n2)cccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)N1CCn2c1nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C21H21N5O4/c27-18(28)13-22-19(29)16(12-14-6-2-1-3-7-14)24-21(30)26-11-10-25-17-9-5-4-8-15(17)23-20(25)26/h1-9,16H,10-13H2,(H,22,29)(H,24,30)(H,27,28)/t16-/m0/s1
• InChIKey: RTEHCXXYXNYRPO-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272539
• PubChem CID: 8016234

CALCULATED PROPERTIES

• Acid pKa: 3.550295
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.38092464
• LogD (pH = 7.4): -1.7817304
• Log P: 1.4147832
• Molar Refractivity: 106.9228 cm^3
• Polarizability: 42.31734 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