2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H15F3N2O5S — CID 79258659

IUPAC2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCS(=O)(=O)CCC(N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-20(18,19)3-2-6(13)8(17)14(4-7(15)16)5-9(10,11)12/h6H,2-5,13H2,1H3,(H,15,16)
InChIKeyZGHZIKCDQUMUCN-UHFFFAOYSA-N
MW320.29 g/mol
LogP-0.78
Rot. Bonds7

About 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258659) has the molecular formula C9H15F3N2O5S and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258659
Molecular FormulaC9H15F3N2O5S
Molecular Weight320.29 g/mol
Exact Mass320.07
IUPAC Name2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCS(=O)(=O)CCC(N)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O5S/c1-20(18,19)3-2-6(13)8(17)14(4-7(15)16)5-9(10,11)12/h6H,2-5,13H2,1H3,(H,15,16)
InChIKeyZGHZIKCDQUMUCN-UHFFFAOYSA-N
XLogP-0.78
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-Difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118095390
tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236589
Tert-butyl-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236598
(2S)-2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519539
2-Amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 134519541
(2S)-3-butylsulfonyl-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 153892271
(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 157898968
4-Methylsulfonyl-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 18073147
2-amino-N-(2-hydroxyethyl)-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 54874270
2-amino-N-ethyl-4-methylsulfonyl-N-(2,2,2-trifluoroethyl)butanamide
CID 55009324
4-Methanesulfonyl-2-(2,2,2-trifluoroacetamido)butanoic acid
CID 60759873
2-[(1,1-Dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
CID 60839219

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258659) is 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CS(=O)(=O)CCC(N)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ZGHZIKCDQUMUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5S/c1-20(18,19)3-2-6(13)8(17)14(4-7(15)16)5-9(10,11)12/h6H,2-5,13H2,1H3,(H,15,16).
What are the key properties of 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 320.29 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfonylbutanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).