(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid

C10H12F3NO2S — CID 70536384

IUPAC(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](Nc1cc(C(F)(F)F)cs1)C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-5(2)8(9(15)16)14-7-3-6(4-17-7)10(11,12)13/h3-5,8,14H,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyYYUDXIVUWCMJKP-QMMMGPOBSA-N
MW267.27 g/mol
LogP3.29
Rot. Bonds4

About (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid

(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid (PubChem CID 70536384) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid
PubChem CID70536384
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid
SMILESCC(C)[C@H](Nc1cc(C(F)(F)F)cs1)C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-5(2)8(9(15)16)14-7-3-6(4-17-7)10(11,12)13/h3-5,8,14H,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyYYUDXIVUWCMJKP-QMMMGPOBSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid (CID 70536384) is (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid is CC(C)[C@H](Nc1cc(C(F)(F)F)cs1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid?
The InChIKey is YYUDXIVUWCMJKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12F3NO2S/c1-5(2)8(9(15)16)14-7-3-6(4-17-7)10(11,12)13/h3-5,8,14H,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid?
(2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid has a molecular weight of 267.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-(trifluoromethyl)thiophen-2-yl]amino]butanoic acid is sourced from PubChem (CID 70536384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).