ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate

C17H27NO5S — CID 10498557

IUPACethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(CC[C@@H](O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27NO5S/c1-6-22-15(20)14-9-11(2)13(24-14)8-7-12(19)10-18-16(21)23-17(3,4)5/h9,12,19H,6-8,10H2,1-5H3,(H,18,21)/t12-/m1/s1
InChIKeyXBWISLZOZDAROD-GFCCVEGCSA-N
MW357.47 g/mol
LogP3.05
Rot. Bonds7

About ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate

ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate (PubChem CID 10498557) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
PubChem CID10498557
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Nameethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C)c(CC[C@@H](O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27NO5S/c1-6-22-15(20)14-9-11(2)13(24-14)8-7-12(19)10-18-16(21)23-17(3,4)5/h9,12,19H,6-8,10H2,1-5H3,(H,18,21)/t12-/m1/s1
InChIKeyXBWISLZOZDAROD-GFCCVEGCSA-N
XLogP3.05
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfonyloxybutyl]thiophene-2-carboxylate
CID 71435698
tert-butyl N-(2-hydroxyhexyl)carbamate
CID 130004068
tert-butyl N-[(2S)-2-hydroxybutyl]carbamate
CID 58718643
tert-butyl N-(2-hydroxy-4-iodobutyl)carbamate
CID 91667088
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346
ethyl 3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 88937635
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750
tert-butyl N-[(2S)-4-amino-2-hydroxy-4-oxobutyl]carbamate
CID 130640432
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
methyl (2S,5S)-5-hydroxy-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 101344037

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate (CID 10498557) is ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate is CCOC(=O)c1cc(C)c(CC[C@@H](O)CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate?
The InChIKey is XBWISLZOZDAROD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27NO5S/c1-6-22-15(20)14-9-11(2)13(24-14)8-7-12(19)10-18-16(21)23-17(3,4)5/h9,12,19H,6-8,10H2,1-5H3,(H,18,21)/t12-/m1/s1.
What are the key properties of ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate?
ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate has a molecular weight of 357.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 10498557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).