2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid

C15H21NO5S — CID 91776873

IUPAC2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESCC(C)c1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cs1
InChIInChI=1S/C15H21NO5S/c1-9(2)13-5-10(8-22-13)15(19)16-11-6-20-4-3-12(11)21-7-14(17)18/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyXATWGRURMIPDEG-NEPJUHHUSA-N
MW327.40 g/mol
LogP1.86
Rot. Bonds6

About 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid

2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid (PubChem CID 91776873) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
PubChem CID91776873
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid
SMILESCC(C)c1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cs1
InChIInChI=1S/C15H21NO5S/c1-9(2)13-5-10(8-22-13)15(19)16-11-6-20-4-3-12(11)21-7-14(17)18/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1
InChIKeyXATWGRURMIPDEG-NEPJUHHUSA-N
XLogP1.86
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-[(2-cyclopropylpyrimidine-5-carbonyl)amino]oxan-4-yl]oxyacetic acid
CID 133266293
2-[(3S,4R)-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 133268723
2-[(3R,4S)-3-[(2-chloro-4,5-difluorobenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91779623
2-[(3R,4S)-3-[(2,3-dimethoxybenzoyl)amino]oxan-4-yl]oxyacetic acid
CID 91780909
2-[(3S,4R)-3-(1,8-naphthyridine-2-carbonylamino)oxan-4-yl]oxyacetic acid
CID 133268188
2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
CID 91794268
2-[(3R,4S)-3-[[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]amino]oxan-4-yl]oxyacetic acid
CID 91790840
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-4-fluorobenzamide
CID 91767703
2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91784846
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
N-[(3R,4S)-4-(2-amino-2-oxoethoxy)oxan-3-yl]-2-(3,4-dimethylphenyl)acetamide
CID 91775491
2-[(3R,4S)-3-[(3-fluorophenyl)methylcarbamoylamino]oxan-4-yl]oxyacetic acid
CID 91772905

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid (CID 91776873) is 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid is CC(C)c1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(=O)O)cs1.
What is the InChIKey of 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid?
The InChIKey is XATWGRURMIPDEG-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-9(2)13-5-10(8-22-13)15(19)16-11-6-20-4-3-12(11)21-7-14(17)18/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,16,19)(H,17,18)/t11-,12+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid?
2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid has a molecular weight of 327.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]oxan-4-yl]oxyacetic acid is sourced from PubChem (CID 91776873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).