(2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide

• ChemBase ID: 209855
• Molecular Formular: C22H34N4O4
• Molecular Mass: 418.52976
• Monoisotopic Mass: 418.25800559
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C)CC1)[C@@H](N)C(C)C
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N)C
• InChI: InChI=1S/C22H34N4O4/c1-14(2)19(23)22(29)26-11-9-16(10-12-26)21(28)25-15(3)20(27)24-13-17-7-5-6-8-18(17)30-4/h5-8,14-16,19H,9-13,23H2,1-4H3,(H,24,27)(H,25,28)/t15-,19-/m0/s1
• InChIKey: FWAYSZFKUFWCRV-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-3-methylbutanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164265765
• PubChem CID: 7093639

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -2.2500005
• LogD (pH = 7.4): -0.66535664
• Log P: 0.4693204
• Molar Refractivity: 114.5825 cm^3
• Polarizability: 44.906925 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.827543
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds