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

• ChemBase ID: 202372
• Molecular Formular: C24H34N4O7
• Molecular Mass: 490.54936
• Monoisotopic Mass: 490.24274945
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H34N4O7/c1-24(2,3)35-23(34)27-17(13-15-7-5-4-6-8-15)21(31)28-11-9-16(10-12-28)20(30)26-18(22(32)33)14-19(25)29/h4-8,16-18H,9-14H2,1-3H3,(H2,25,29)(H,26,30)(H,27,34)(H,32,33)/t17-,18-/m0/s1
• InChIKey: DEAUEQAXVCGBBN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258282
• PubChem CID: 16400123

CALCULATED PROPERTIES

• Acid pKa: 3.6094856
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5882695
• LogD (pH = 7.4): -3.041755
• Log P: 0.2979591
• Molar Refractivity: 125.1418 cm^3
• Polarizability: 48.916794 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds