2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C13H20N2O6 — CID 91691178

IUPAC2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCNC(=O)CC(C)=O
InChIInChI=1S/C13H20N2O6/c1-9(2)12(18)20-6-5-15-13(19)21-7-4-14-11(17)8-10(3)16/h1,4-8H2,2-3H3,(H,14,17)(H,15,19)
InChIKeyYJHXNFNWPMLIGH-UHFFFAOYSA-N
MW300.31 g/mol
LogP-0.07
Rot. Bonds9

About 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 91691178) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID91691178
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCNC(=O)CC(C)=O
InChIInChI=1S/C13H20N2O6/c1-9(2)12(18)20-6-5-15-13(19)21-7-4-14-11(17)8-10(3)16/h1,4-8H2,2-3H3,(H,14,17)(H,15,19)
InChIKeyYJHXNFNWPMLIGH-UHFFFAOYSA-N
XLogP-0.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(Propoxycarbonylamino)ethyl 2-methylprop-2-enoate
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2-[2-(Dimethylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 91691178) is 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCNC(=O)CC(C)=O.
What is the InChIKey of 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is YJHXNFNWPMLIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-9(2)12(18)20-6-5-15-13(19)21-7-4-14-11(17)8-10(3)16/h1,4-8H2,2-3H3,(H,14,17)(H,15,19).
What are the key properties of 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of -0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-oxobutanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 91691178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).