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

C14H17F2NO3S — CID 43618993

IUPAC2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-3-6-14(2,13(19)20)17-12(18)8-21-9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyROKZNEWDWHHPPF-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.82
Rot. Bonds7

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

2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid (PubChem CID 43618993) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
PubChem CID43618993
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-3-6-14(2,13(19)20)17-12(18)8-21-9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyROKZNEWDWHHPPF-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
2-(4-amino-3-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79141366
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
2-(3,4-difluorophenyl)sulfanyl-N-(2-phenylbutyl)acetamide
CID 134008249
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
CID 43431443
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
N-(2-acetamidoethyl)-2-(3,4-difluorophenyl)sulfanylacetamide
CID 78811528
2-[(4-fluoro-3-methylbenzoyl)amino]-2-methylpentanoic acid
CID 55163046
2-methyl-2-[(2,3,4-trifluorobenzoyl)amino]pentanoic acid
CID 79749694

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid (CID 43618993) is 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
The InChIKey is ROKZNEWDWHHPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-3-6-14(2,13(19)20)17-12(18)8-21-9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid?
2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid has a molecular weight of 317.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 43618993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).