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

C14H17F2NO3S — CID 43241590

IUPAC2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUTSBJFSFDSIUIA-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds7

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

2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid (PubChem CID 43241590) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
PubChem CID43241590
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CSc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUTSBJFSFDSIUIA-UHFFFAOYSA-N
XLogP2.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid (CID 43241590) is 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CSc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
The InChIKey is UTSBJFSFDSIUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-3-8(2)13(14(19)20)17-12(18)7-21-11-5-4-9(15)6-10(11)16/h4-6,8,13H,3,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid?
2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 43241590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).