(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid

C14H18ClF2NO3S — CID 50999279

IUPAC(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
SMILESCN([C@H](c1ccccc1Cl)C(F)(F)C(=O)O)[S@](=O)C(C)(C)C
InChIInChI=1S/C14H18ClF2NO3S/c1-13(2,3)22(21)18(4)11(14(16,17)12(19)20)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,19,20)/t11-,22-/m1/s1
InChIKeyFZXKRZHMESAPNL-RKFFSXRUSA-N
MW353.82 g/mol
LogP3.49
Rot. Bonds5

About (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid

(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid (PubChem CID 50999279) has the molecular formula C14H18ClF2NO3S and a molecular weight of 353.82 g/mol. Its IUPAC name is (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
PubChem CID50999279
Molecular FormulaC14H18ClF2NO3S
Molecular Weight353.82 g/mol
Exact Mass353.07
IUPAC Name(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid
SMILESCN([C@H](c1ccccc1Cl)C(F)(F)C(=O)O)[S@](=O)C(C)(C)C
InChIInChI=1S/C14H18ClF2NO3S/c1-13(2,3)22(21)18(4)11(14(16,17)12(19)20)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,19,20)/t11-,22-/m1/s1
InChIKeyFZXKRZHMESAPNL-RKFFSXRUSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The IUPAC name of (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid (CID 50999279) is (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid.
What is the SMILES notation for (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The canonical SMILES for (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid is CN([C@H](c1ccccc1Cl)C(F)(F)C(=O)O)[S@](=O)C(C)(C)C.
What is the InChIKey of (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
The InChIKey is FZXKRZHMESAPNL-RKFFSXRUSA-N. The full InChI is InChI=1S/C14H18ClF2NO3S/c1-13(2,3)22(21)18(4)11(14(16,17)12(19)20)9-7-5-6-8-10(9)15/h5-8,11H,1-4H3,(H,19,20)/t11-,22-/m1/s1.
What are the key properties of (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid?
(3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid has a molecular weight of 353.82 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(R)-tert-butylsulfinyl]-methylamino]-3-(2-chlorophenyl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 50999279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).