4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid

C14H17F2NO3S — CID 80537049

IUPAC4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-9(14(19)20)4-6-17-13(18)5-7-21-10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyXHVRXRDSVAQGME-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.67
Rot. Bonds8

About 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid

4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid (PubChem CID 80537049) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
PubChem CID80537049
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CCSc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C14H17F2NO3S/c1-9(14(19)20)4-6-17-13(18)5-7-21-10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7H2,1H3,(H,17,18)(H,19,20)
InChIKeyXHVRXRDSVAQGME-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

(2R)-2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]pentanoic acid
CID 107563664
3-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-hydroxypropanoic acid
CID 66167075
2-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-4-hydroxybutanoic acid
CID 61244211
3-(3,4-difluorophenyl)sulfanyl-N-[(E)-pent-3-enyl]propanamide
CID 115627698
4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
N-tert-butyl-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 60666996
3-(3,4-difluorophenyl)sulfanyl-N-(2-hydroxy-2-methylpentyl)propanamide
CID 103713015
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
N-cyano-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 79195397
4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 80538101
3-(3,4-difluorophenyl)sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9045097

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid (CID 80537049) is 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid is CC(CCNC(=O)CCSc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
The InChIKey is XHVRXRDSVAQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-9(14(19)20)4-6-17-13(18)5-7-21-10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid?
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic 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 4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80537049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).