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

• ChemBase ID: 202941
• Molecular Formular: C21H36N4O7
• Molecular Mass: 456.53314
• Monoisotopic Mass: 456.25839951
• SMILES: C(=O)(N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)NCC(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O7/c1-13(2)10-15(24-20(31)32-21(3,4)5)19(30)25-8-6-14(7-9-25)18(29)23-11-16(26)22-12-17(27)28/h13-15H,6-12H2,1-5H3,(H,22,26)(H,23,29)(H,24,31)(H,27,28)/t15-/m0/s1
• InChIKey: GBLJEXYDOFZLFJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258851
• PubChem CID: 16400449

CALCULATED PROPERTIES

• Acid pKa: 3.624831
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.2009585
• LogD (pH = 7.4): -3.6637688
• Log P: -0.3295501
• Molar Refractivity: 114.6484 cm^3
• Polarizability: 44.899063 Å^3
• Polar Surface Area: 154.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds