(2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

• ChemBase ID: 209386
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)[C@@H](N)C)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1
• Canonical SMILES: C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)N
• InChI: InChI=1S/C18H25N3O4/c1-12(19)17(23)21-9-7-14(8-10-21)16(22)20-15(18(24)25)11-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11,19H2,1H3,(H,20,22)(H,24,25)/t12-,15-/m0/s1
• InChIKey: KUTRTWHERPZXSV-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-aminopropanoyl]piperidin-4-yl}formamido)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164265296
• PubChem CID: 1786453

CALCULATED PROPERTIES

• Acid pKa: 3.5605254
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.011429
• LogD (pH = 7.4): -2.0475109
• Log P: -2.009782
• Molar Refractivity: 92.4112 cm^3
• Polarizability: 36.184628 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds