2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid

C15H18F2N2O5S — CID 122100767

IUPAC2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1
InChIInChI=1S/C15H18F2N2O5S/c1-9(14(21)22)19(11-4-5-11)8-13(20)18-10-2-6-12(7-3-10)25(23,24)15(16)17/h2-3,6-7,9,11,15H,4-5,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPFNHQZMOIMXGIB-UHFFFAOYSA-N
MW376.38 g/mol
LogP1.56
Rot. Bonds8

About 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid

2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100767) has the molecular formula C15H18F2N2O5S and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
PubChem CID122100767
Molecular FormulaC15H18F2N2O5S
Molecular Weight376.38 g/mol
Exact Mass376.09
IUPAC Name2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1
InChIInChI=1S/C15H18F2N2O5S/c1-9(14(21)22)19(11-4-5-11)8-13(20)18-10-2-6-12(7-3-10)25(23,24)15(16)17/h2-3,6-7,9,11,15H,4-5,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyPFNHQZMOIMXGIB-UHFFFAOYSA-N
XLogP1.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropyl-[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 122100893
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
N-[4-(difluoromethylsulfonyl)phenyl]-2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]acetamide
CID 55534372
N-(4-butan-2-ylphenyl)-2-[cyclopropyl(propan-2-yl)amino]acetamide
CID 112818363
2-[cyclopropyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]propanoic acid
CID 122083148
2-[cyclopropyl-[2-(2,5-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 122083115
2-[cyclopropyl-[2-(2,4-dichloroanilino)-2-oxoethyl]amino]propanoic acid
CID 122100904
N-[4-(difluoromethylsulfonyl)phenyl]-3-(ethylamino)butanamide
CID 62837560
2-[methyl-[2-(4-methylsulfonylanilino)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913063
2-[[2-(2-benzylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122100876
2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083120
2-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]acetic acid
CID 60708142

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid (CID 122100767) is 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid is CC(C(=O)O)N(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is PFNHQZMOIMXGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O5S/c1-9(14(21)22)19(11-4-5-11)8-13(20)18-10-2-6-12(7-3-10)25(23,24)15(16)17/h2-3,6-7,9,11,15H,4-5,8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 376.38 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).