(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

C12H13F3N2O4S — CID 129470400

IUPAC(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)11-16-7(5-22-11)9(18)17-8(10(19)20)6-2-1-3-21-4-6/h5-6,8H,1-4H2,(H,17,18)(H,19,20)/t6-,8+/m1/s1
InChIKeyDSGBTSQFCZPEPF-SVRRBLITSA-N
MW338.31 g/mol
LogP1.77
Rot. Bonds4

About (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid

(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (PubChem CID 129470400) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
PubChem CID129470400
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)11-16-7(5-22-11)9(18)17-8(10(19)20)6-2-1-3-21-4-6/h5-6,8H,1-4H2,(H,17,18)(H,19,20)/t6-,8+/m1/s1
InChIKeyDSGBTSQFCZPEPF-SVRRBLITSA-N
XLogP1.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid (CID 129470400) is (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is O=C(N[C@H](C(=O)O)[C@@H]1CCCOC1)c1csc(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
The InChIKey is DSGBTSQFCZPEPF-SVRRBLITSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)11-16-7(5-22-11)9(18)17-8(10(19)20)6-2-1-3-21-4-6/h5-6,8H,1-4H2,(H,17,18)(H,19,20)/t6-,8+/m1/s1.
What are the key properties of (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid?
(2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid has a molecular weight of 338.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-oxan-3-yl]-2-[[2-(trifluoromethyl)-1,3-thiazole-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 129470400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).