ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate

C14H21NO6S — CID 171867065

IUPACethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate
SMILESCCOC(=O)C(O)C(O)c1csc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO6S/c1-5-20-12(18)11(17)10(16)8-6-9(22-7-8)15-13(19)21-14(2,3)4/h6-7,10-11,16-17H,5H2,1-4H3,(H,15,19)
InChIKeyLAZFOVZGYIZNBM-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate

ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate (PubChem CID 171867065) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate
PubChem CID171867065
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Nameethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate
SMILESCCOC(=O)C(O)C(O)c1csc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H21NO6S/c1-5-20-12(18)11(17)10(16)8-6-9(22-7-8)15-13(19)21-14(2,3)4/h6-7,10-11,16-17H,5H2,1-4H3,(H,15,19)
InChIKeyLAZFOVZGYIZNBM-UHFFFAOYSA-N
XLogP2.05
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate (CID 171867065) is ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate is CCOC(=O)C(O)C(O)c1csc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate?
The InChIKey is LAZFOVZGYIZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-5-20-12(18)11(17)10(16)8-6-9(22-7-8)15-13(19)21-14(2,3)4/h6-7,10-11,16-17H,5H2,1-4H3,(H,15,19).
What are the key properties of ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate?
ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate has a molecular weight of 331.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate is sourced from PubChem (CID 171867065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).