(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 203473
• Molecular Formular: C26H39N3O6
• Molecular Mass: 489.60436
• Monoisotopic Mass: 489.28388598
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H39N3O6/c1-6-17(2)21(28-25(34)35-26(3,4)5)23(31)29-14-12-19(13-15-29)22(30)27-20(24(32)33)16-18-10-8-7-9-11-18/h7-11,17,19-21H,6,12-16H2,1-5H3,(H,27,30)(H,28,34)(H,32,33)/t17?,20-,21-/m0/s1
• InChIKey: YOZVYYDLDDYBLR-FUKGKQRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164259383
• PubChem CID: 16394713

CALCULATED PROPERTIES

• Acid pKa: 3.8605192
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4349947
• LogD (pH = 7.4): -0.15476966
• Log P: 3.0787776
• Molar Refractivity: 130.8808 cm^3
• Polarizability: 51.308285 Å^3
• Polar Surface Area: 125.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds