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

• ChemBase ID: 202654
• Molecular Formular: C18H30N4O7
• Molecular Mass: 414.4534
• Monoisotopic Mass: 414.21144932
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H30N4O7/c1-11(21-17(28)29-18(2,3)4)16(27)22-7-5-12(6-8-22)15(26)20-9-13(23)19-10-14(24)25/h11-12H,5-10H2,1-4H3,(H,19,23)(H,20,26)(H,21,28)(H,24,25)/t11-/m0/s1
• InChIKey: UHBNXRWXLCGWSC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258564
• PubChem CID: 16400282

CALCULATED PROPERTIES

• Acid pKa: 3.6248307
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.4550686
• LogD (pH = 7.4): -4.9178786
• Log P: -1.5836602
• Molar Refractivity: 100.9748 cm^3
• Polarizability: 39.433434 Å^3
• Polar Surface Area: 154.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds