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

• ChemBase ID: 206202
• Molecular Formular: C25H37N3O7
• Molecular Mass: 491.57718
• Monoisotopic Mass: 491.26315054
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)O)CC1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H37N3O7/c1-15(2)20(27-24(34)35-25(3,4)5)22(31)28-12-10-17(11-13-28)21(30)26-19(23(32)33)14-16-6-8-18(29)9-7-16/h6-9,15,17,19-20,29H,10-14H2,1-5H3,(H,26,30)(H,27,34)(H,32,33)/t19-,20-/m0/s1
• InChIKey: YRISQNLHXDSCCT-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262112
• PubChem CID: 16401550

CALCULATED PROPERTIES

• Molar Refractivity: 128.2607 cm^3
• Polarizability: 50.114624 Å^3
• Polar Surface Area: 145.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.6382186
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.4721049
• LogD (pH = 7.4): -1.0020618
• Log P: 2.3306434

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds