ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate

C15H22N2O4S2 — CID 74320571

IUPACethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate
SMILESCCOC(=O)C(CSSc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4S2/c1-5-20-13(18)11(17-14(19)21-15(2,3)4)10-22-23-12-8-6-7-9-16-12/h6-9,11H,5,10H2,1-4H3,(H,17,19)
InChIKeyQECRXVLSMJYBNC-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.28
Rot. Bonds7

About ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate (PubChem CID 74320571) has the molecular formula C15H22N2O4S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate
PubChem CID74320571
Molecular FormulaC15H22N2O4S2
Molecular Weight358.49 g/mol
Exact Mass358.10
IUPAC Nameethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate
SMILESCCOC(=O)C(CSSc1ccccn1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4S2/c1-5-20-13(18)11(17-14(19)21-15(2,3)4)10-22-23-12-8-6-7-9-16-12/h6-9,11H,5,10H2,1-4H3,(H,17,19)
InChIKeyQECRXVLSMJYBNC-UHFFFAOYSA-N
XLogP3.28
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate?
The IUPAC name of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate (CID 74320571) is ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate.
What is the SMILES notation for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate?
The canonical SMILES for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate is CCOC(=O)C(CSSc1ccccn1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate?
The InChIKey is QECRXVLSMJYBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S2/c1-5-20-13(18)11(17-14(19)21-15(2,3)4)10-22-23-12-8-6-7-9-16-12/h6-9,11H,5,10H2,1-4H3,(H,17,19).
What are the key properties of ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate?
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate has a molecular weight of 358.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-yldisulfanyl)propanoate is sourced from PubChem (CID 74320571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).