methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate

C13H19NO4S2 — CID 20624277

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(S)c1ccsc1
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)10(19)8-5-6-20-7-8/h5-7,9-10,19H,1-4H3,(H,14,16)
InChIKeyDVOLBFDZSAIFEO-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate (PubChem CID 20624277) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate
PubChem CID20624277
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(S)c1ccsc1
InChIInChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)10(19)8-5-6-20-7-8/h5-7,9-10,19H,1-4H3,(H,14,16)
InChIKeyDVOLBFDZSAIFEO-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate (CID 20624277) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(S)c1ccsc1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate?
The InChIKey is DVOLBFDZSAIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-13(2,3)18-12(16)14-9(11(15)17-4)10(19)8-5-6-20-7-8/h5-7,9-10,19H,1-4H3,(H,14,16).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate has a molecular weight of 317.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanyl-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 20624277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).