3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid

C10H18F3NO4S — CID 83068401

IUPAC3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-3-14(7-8(2)9(15)16)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYGYQIYTYJQSEGA-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.70
Rot. Bonds8

About 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid

3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid (PubChem CID 83068401) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid
PubChem CID83068401
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Name3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-3-14(7-8(2)9(15)16)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyYGYQIYTYJQSEGA-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(Dimethylamino)propyl]-N-[(nonafluorobutyl)sulfonyl]-beta-alanine
CID 15251601
qaPFSMn n=4
CID 138394451
N-(Perfluoropropanesulfonyl)-N-(3-dimethylaminopropyl)-3-aminopropanoic acid
CID 139595910
3-[(2-Carboxyethyl)[(perfluorobutyl)sulfonyl]amino]-N,N,N-trimethyl-1-propanaminium
CID 139596242
3-[(2-Carboxyethyl)[(perfluoropropyl)sulfonyl]amino]-N,N,N-trimethylpropanaminium
CID 139596882
qaPFSMn n=3
CID 139598293
3-[Methyl(1,1,2,2,3-pentafluoropropylsulfonyl)amino]propanoic acid
CID 130374950
4-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876241
4-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 54876266
2-[Butyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947756
2-[2-Methylpropyl(2,2,2-trifluoroethyl)sulfamoyl]propanoic acid
CID 54947862
4-[Ethyl(2,2,2-trifluoroethyl)sulfamoyl]butanoic acid
CID 55011516

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid (CID 83068401) is 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid?
The InChIKey is YGYQIYTYJQSEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-3-14(7-8(2)9(15)16)19(17,18)6-4-5-10(11,12)13/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid?
3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid has a molecular weight of 305.32 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(4,4,4-trifluorobutylsulfonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 83068401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).