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

• ChemBase ID: 203091
• Molecular Formular: C18H30N4O7
• Molecular Mass: 414.4534
• Monoisotopic Mass: 414.21144932
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C18H30N4O7/c1-10(20-17(28)29-18(2,3)4)15(25)22-7-5-11(6-8-22)14(24)21-12(16(26)27)9-13(19)23/h10-12H,5-9H2,1-4H3,(H2,19,23)(H,20,28)(H,21,24)(H,26,27)/t10-,12-/m0/s1
• InChIKey: ZFUCKRCASZBBCY-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259001
• PubChem CID: 16400525

CALCULATED PROPERTIES

• Acid pKa: 3.6094856
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.2445958
• LogD (pH = 7.4): -4.6980815
• Log P: -1.3583673
• Molar Refractivity: 100.5228 cm^3
• Polarizability: 39.433434 Å^3
• Polar Surface Area: 168.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds