(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

C14H18FNO3S — CID 61143830

IUPAC(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-9(15)5-7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyVXKRMZGKVOVFOG-GFCCVEGCSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid

(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 61143830) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
PubChem CID61143830
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO3S/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-9(15)5-7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1
InChIKeyVXKRMZGKVOVFOG-GFCCVEGCSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218
3-cyclopropyl-3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 81362814
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
2-(4-aminophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 43299114
[(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937161
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 30875855

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid (CID 61143830) is (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is VXKRMZGKVOVFOG-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-14(2,3)12(13(18)19)16-11(17)8-20-10-6-4-9(15)5-7-10/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)/t12-/m1/s1.
What are the key properties of (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid?
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).