3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid

C14H17F2NO3S — CID 81065977

IUPAC3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CSc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-2-9(5-14(19)20)7-17-13(18)8-21-12-4-3-10(15)6-11(12)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyYBIVSVUMEQBIJW-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds8

About 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid

3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid (PubChem CID 81065977) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
PubChem CID81065977
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CSc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-2-9(5-14(19)20)7-17-13(18)8-21-12-4-3-10(15)6-11(12)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyYBIVSVUMEQBIJW-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
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

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Related Compounds

2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxypentyl)acetamide
CID 115700812
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919914
3-[[(2,4-difluorophenyl)methylcarbamoylamino]methyl]pentanoic acid
CID 81066849
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
CID 43241590
(2R)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 103926709
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 61155164
(2R)-4-amino-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 107821124
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
CID 9046148
(2S)-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107821920

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid (CID 81065977) is 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)CSc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
The InChIKey is YBIVSVUMEQBIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-9(5-14(19)20)7-17-13(18)8-21-12-4-3-10(15)6-11(12)16/h3-4,6,9H,2,5,7-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid?
3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81065977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).