2-hydroxy-3-{[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)carbamoyl}propanoic acid

• ChemBase ID: 170654
• Molecular Formular: C13H17NO6
• Molecular Mass: 283.27718
• Monoisotopic Mass: 283.10558727
• SMILES: c1c(cccc1[C@H](CN(C(=O)CC(O)C(=O)O)C)O)O
• Canonical SMILES: OC(=O)C(CC(=O)N(C[C@@H](c1cccc(c1)O)O)C)O
• InChI: InChI=1S/C13H17NO6/c1-14(12(18)6-10(16)13(19)20)7-11(17)8-3-2-4-9(15)5-8/h2-5,10-11,15-17H,6-7H2,1H3,(H,19,20)/t10?,11-/m0/s1
• InChIKey: CMWKDGIRLPFQMB-DTIOYNMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-{[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)carbamoyl}propanoic acid
• IUPAC Traditional name: 2-hydroxy-3-{[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)carbamoyl}propanoic acid
• Synonyms: 2-Hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-butanoic Acid; 2R,S-Hydroxy-4[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-butanoic Acid

Database IDs

• CAS Number: 1217525-08-0
• PubChem SID: 164226564
• PubChem CID: 45039451

CALCULATED PROPERTIES

• Acid pKa: 3.5451407
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.6309552
• LogD (pH = 7.4): -4.048756
• Log P: -0.68265903
• Molar Refractivity: 69.0468 cm^3
• Polarizability: 26.917429 Å^3
• Polar Surface Area: 118.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 95-97°C

DETAILS

Toronto Research Chemicals - H943090

A phenylephrine derivative.