(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid

C5H9F3N2O4S — CID 91811068

IUPAC(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
SMILESC[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O4S/c1-3(4(11)12)10-15(13,14)9-2-5(6,7)8/h3,9-10H,2H2,1H3,(H,11,12)/t3-/m0/s1
InChIKeyQLPMEGHPEKSULP-VKHMYHEASA-N
MW250.20 g/mol
LogP-0.55
Rot. Bonds5

About (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid

(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid (PubChem CID 91811068) has the molecular formula C5H9F3N2O4S and a molecular weight of 250.20 g/mol. Its IUPAC name is (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
PubChem CID91811068
Molecular FormulaC5H9F3N2O4S
Molecular Weight250.20 g/mol
Exact Mass250.02
IUPAC Name(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid
SMILESC[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C5H9F3N2O4S/c1-3(4(11)12)10-15(13,14)9-2-5(6,7)8/h3,9-10H,2H2,1H3,(H,11,12)/t3-/m0/s1
InChIKeyQLPMEGHPEKSULP-VKHMYHEASA-N
XLogP-0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid (CID 91811068) is (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid is C[C@H](NS(=O)(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
The InChIKey is QLPMEGHPEKSULP-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9F3N2O4S/c1-3(4(11)12)10-15(13,14)9-2-5(6,7)8/h3,9-10H,2H2,1H3,(H,11,12)/t3-/m0/s1.
What are the key properties of (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid?
(2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid has a molecular weight of 250.20 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2,2-trifluoroethylsulfamoylamino)propanoic acid is sourced from PubChem (CID 91811068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).