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

C14H15F2NO3S — CID 43172544

IUPAC2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1ccc(F)c(F)c1)(C(=O)O)C1CC1
InChIInChI=1S/C14H15F2NO3S/c1-14(13(19)20,8-2-3-8)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyDUFDLNSSZBKMES-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.43
Rot. Bonds6

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

2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (PubChem CID 43172544) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
PubChem CID43172544
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
SMILESCC(NC(=O)CSc1ccc(F)c(F)c1)(C(=O)O)C1CC1
InChIInChI=1S/C14H15F2NO3S/c1-14(13(19)20,8-2-3-8)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyDUFDLNSSZBKMES-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The IUPAC name of 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid (CID 43172544) is 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid is CC(NC(=O)CSc1ccc(F)c(F)c1)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
The InChIKey is DUFDLNSSZBKMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c1-14(13(19)20,8-2-3-8)17-12(18)7-21-9-4-5-10(15)11(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid?
2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid has a molecular weight of 315.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid is sourced from PubChem (CID 43172544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).