structure of (R)-2-(tert-butoxycarbonylamino)-3-(4-chloro-3-fluorophenyl)propanoic acid

(R)-2-(tert-butoxycarbonylamino)-3-(4-chloro-3-fluorophenyl)propanoic acid

CAS No.: 1001123-84-7
M. Wt: 317.74000
M. Fa: C14H17ClFNO4
InChI Key: WJPDYAGKWUKNAA-LLVKDONJSA-N

Names and Identifiers of 1001123-84-7

CAS Number

1001123-84-7

IUPAC Name

(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

InChI

InChI=1S/C14H17ClFNO4/c1-14(2,3)21-13(20)17-11(12(18)19)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1

InChIKey

WJPDYAGKWUKNAA-LLVKDONJSA-N

Canonical SMILES

CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)Cl)F)C(=O)O

Isomeric SMILES

CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1)Cl)F)C(=O)O

Physical and chemical properties of 1001123-84-7

Acidity coefficient

3.75±0.10(Predicted)

Boiling Point

452.1±45.0 °C(Predicted)

Density

1.297±0.06 g/cm3(Predicted)

Exact Mass

317.08300

LogP

3.39040

Molecular Formula

C14H17ClFNO4

Molecular Weight

317.74000

PSA

75.63000