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

• ChemBase ID: 202982
• Molecular Formular: C22H37N3O8
• Molecular Mass: 471.54448
• Monoisotopic Mass: 471.25806516
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)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)CCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H37N3O8/c1-6-13(2)17(24-21(32)33-22(3,4)5)19(29)25-11-9-14(10-12-25)18(28)23-15(20(30)31)7-8-16(26)27/h13-15,17H,6-12H2,1-5H3,(H,23,28)(H,24,32)(H,26,27)(H,30,31)/t13?,15-,17-/m0/s1
• InChIKey: SKJCKAJUWUKHAY-QJOPWCIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258892
• PubChem CID: 16400468

CALCULATED PROPERTIES

• Acid pKa: 3.478357
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.0734968
• LogD (pH = 7.4): -5.2307873
• Log P: 1.0693004
• Molar Refractivity: 117.0522 cm^3
• Polarizability: 46.067642 Å^3
• Polar Surface Area: 162.34 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds