(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H20ClF2NO4 — CID 134967477

IUPAC(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H20ClF2NO4/c1-20(2,3)28-19(27)24-17(18(25)26)16(11-4-6-13(21)7-5-11)12-8-14(22)10-15(23)9-12/h4-10,16-17H,1-3H3,(H,24,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyDARQYRDUHMJBQP-IRXDYDNUSA-N
MW411.83 g/mol
LogP4.73
Rot. Bonds5

About (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 134967477) has the molecular formula C20H20ClF2NO4 and a molecular weight of 411.83 g/mol. Its IUPAC name is (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID134967477
Molecular FormulaC20H20ClF2NO4
Molecular Weight411.83 g/mol
Exact Mass411.10
IUPAC Name(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H20ClF2NO4/c1-20(2,3)28-19(27)24-17(18(25)26)16(11-4-6-13(21)7-5-11)12-8-14(22)10-15(23)9-12/h4-10,16-17H,1-3H3,(H,24,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyDARQYRDUHMJBQP-IRXDYDNUSA-N
XLogP4.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 134967477) is (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DARQYRDUHMJBQP-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H20ClF2NO4/c1-20(2,3)28-19(27)24-17(18(25)26)16(11-4-6-13(21)7-5-11)12-8-14(22)10-15(23)9-12/h4-10,16-17H,1-3H3,(H,24,27)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 411.83 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 134967477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).