(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

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

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Related Compounds

2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
2-(oxan-3-yl)-2-[[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 120548551
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548251
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414
2-(oxan-3-yl)-2-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 120547632
2-cyclopentyl-2-[(2-cyclopropyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 138036512
2-(oxan-3-yl)-2-[[2-(2,2,2-trifluoroethoxy)pyridine-4-carbonyl]amino]acetic acid
CID 120548662
2-[[1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547481
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769

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).