(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

C14H16F3NO6S — CID 170430238

IUPAC(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](C[C@H]1CCOC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO6S/c15-14(16,17)24-10-1-3-11(4-2-10)25(21,22)18-12(13(19)20)7-9-5-6-23-8-9/h1-4,9,12,18H,5-8H2,(H,19,20)/t9-,12+/m1/s1
InChIKeyUATIBKFWUKLVAB-SKDRFNHKSA-N
MW383.34 g/mol
LogP1.74
Rot. Bonds7

About (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid

(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (PubChem CID 170430238) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
PubChem CID170430238
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Name(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](C[C@H]1CCOC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H16F3NO6S/c15-14(16,17)24-10-1-3-11(4-2-10)25(21,22)18-12(13(19)20)7-9-5-6-23-8-9/h1-4,9,12,18H,5-8H2,(H,19,20)/t9-,12+/m1/s1
InChIKeyUATIBKFWUKLVAB-SKDRFNHKSA-N
XLogP1.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

3-(oxolan-3-yl)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 167898154
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 167762700
2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 154742673
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
3-(oxolan-3-yl)-2-[(2-phenylcyclopropyl)sulfonylamino]propanoic acid
CID 166331975
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128072
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
2-[(7-methylquinolin-8-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128051
N-ethyl-N-[[(3S)-oxolan-3-yl]methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 94186944
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid (CID 170430238) is (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is O=C(O)[C@H](C[C@H]1CCOC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
The InChIKey is UATIBKFWUKLVAB-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H16F3NO6S/c15-14(16,17)24-10-1-3-11(4-2-10)25(21,22)18-12(13(19)20)7-9-5-6-23-8-9/h1-4,9,12,18H,5-8H2,(H,19,20)/t9-,12+/m1/s1.
What are the key properties of (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid?
(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid has a molecular weight of 383.34 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 170430238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).