(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

C14H17F2NO3S — CID 103926709

IUPAC(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-14(2,3)12(13(19)20)17-11(18)7-21-10-5-4-8(15)6-9(10)16/h4-6,12H,7H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeySSBPYCKJPPOXLA-LBPRGKRZSA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds5

About (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 103926709) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID103926709
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-14(2,3)12(13(19)20)17-11(18)7-21-10-5-4-8(15)6-9(10)16/h4-6,12H,7H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeySSBPYCKJPPOXLA-LBPRGKRZSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 9046433
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (CID 103926709) is (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@@H](NC(=O)CSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is SSBPYCKJPPOXLA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-14(2,3)12(13(19)20)17-11(18)7-21-10-5-4-8(15)6-9(10)16/h4-6,12H,7H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 103926709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).