(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

C9H13F3N2O6S — CID 107775123

IUPAC(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O6S/c1-5(15)14-6(8(17)18)2-21(19,20)3-7(16)13-4-9(10,11)12/h6H,2-4H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyVTOMGAVCKDDYOJ-LURJTMIESA-N
MW334.27 g/mol
LogP-1.33
Rot. Bonds7

About (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid

(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (PubChem CID 107775123) has the molecular formula C9H13F3N2O6S and a molecular weight of 334.27 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
PubChem CID107775123
Molecular FormulaC9H13F3N2O6S
Molecular Weight334.27 g/mol
Exact Mass334.04
IUPAC Name(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H13F3N2O6S/c1-5(15)14-6(8(17)18)2-21(19,20)3-7(16)13-4-9(10,11)12/h6H,2-4H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1
InChIKeyVTOMGAVCKDDYOJ-LURJTMIESA-N
XLogP-1.33
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
CID 107768132
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfonylpropanoic acid
CID 142329703
2-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]sulfonylpropanoic acid
CID 64914330
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-3-pentan-3-ylsulfonylpropanoic acid
CID 107768298

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid (CID 107775123) is (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is CC(=O)N[C@@H](CS(=O)(=O)CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
The InChIKey is VTOMGAVCKDDYOJ-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O6S/c1-5(15)14-6(8(17)18)2-21(19,20)3-7(16)13-4-9(10,11)12/h6H,2-4H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid?
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid has a molecular weight of 334.27 g/mol, XLogP of -1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid is sourced from PubChem (CID 107775123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).