methyl (2R)-3-{4-[bis(2-hydroxyethyl)amino]phenyl}-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 162550
• Molecular Formular: C19H30N2O6
• Molecular Mass: 382.4513
• Monoisotopic Mass: 382.21038669
• SMILES: c1cc(ccc1C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)CCO
• InChI: InChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)20-16(17(24)26-4)13-14-5-7-15(8-6-14)21(9-11-22)10-12-23/h5-8,16,22-23H,9-13H2,1-4H3,(H,20,25)/t16-/m1/s1
• InChIKey: JBFUXXJVFIHVIF-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-3-{4-[bis(2-hydroxyethyl)amino]phenyl}-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: methyl (2R)-3-{4-[bis(2-hydroxyethyl)amino]phenyl}-2-[(tert-butoxycarbonyl)amino]propanoate
• Synonyms: N-(tert-Butoxycarbonyl)-4-[bis(2-hydroxyethyl)amino]-L-phenylalanine Methyl Ester; N-Boc-4-[bis(2-hydroxyethyl)amino]-L-phenylalanine Methyl Ester

Database IDs

• CAS Number: 1217651-06-3
• PubChem SID: 162256685
• PubChem CID: 71314154

CALCULATED PROPERTIES

• Acid pKa: 13.39376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4433919
• LogD (pH = 7.4): 1.4434452
• Log P: 1.4434463
• Molar Refractivity: 101.7716 cm^3
• Polarizability: 39.37222 Å^3
• Polar Surface Area: 108.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Gel