(2R,3S)-2-amino-3-(dodecanoyloxy)-3-phenylpropanoic acid

• ChemBase ID: 184465
• Molecular Formular: C21H33NO4
• Molecular Mass: 363.49102
• Monoisotopic Mass: 363.24095854
• SMILES: [C@@H]([C@@H](OC(=O)CCCCCCCCCCC)c1ccccc1)(C(=O)O)N
• Canonical SMILES: CCCCCCCCCCCC(=O)O[C@H]([C@H](C(=O)O)N)c1ccccc1
• InChI: InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-13-16-18(23)26-20(19(22)21(24)25)17-14-11-10-12-15-17/h10-12,14-15,19-20H,2-9,13,16,22H2,1H3,(H,24,25)/t19-,20+/m1/s1
• InChIKey: YLXUHVDLNAGDGE-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-amino-3-(dodecanoyloxy)-3-phenylpropanoic acid
• IUPAC Traditional name: (2R,3S)-2-amino-3-(dodecanoyloxy)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164240375
• PubChem CID: 16395981

CALCULATED PROPERTIES

• Acid pKa: 2.1121933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0408807
• LogD (pH = 7.4): 3.013377
• Log P: 3.040811
• Molar Refractivity: 101.5112 cm^3
• Polarizability: 40.74715 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds