[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate

C13H22N2O4 — CID 139977047

IUPAC[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(CCNC(C)=O)C(=O)CC(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)8-12(17)15(7-6-14-11(5)16)19-13(18)10(3)4/h9H,3,6-8H2,1-2,4-5H3,(H,14,16)
InChIKeyCDQXMXPEBHZJAO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.03
Rot. Bonds6

About [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate

[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate (PubChem CID 139977047) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate
PubChem CID139977047
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)ON(CCNC(C)=O)C(=O)CC(C)C
InChIInChI=1S/C13H22N2O4/c1-9(2)8-12(17)15(7-6-14-11(5)16)19-13(18)10(3)4/h9H,3,6-8H2,1-2,4-5H3,(H,14,16)
InChIKeyCDQXMXPEBHZJAO-UHFFFAOYSA-N
XLogP1.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate?
The IUPAC name of [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate (CID 139977047) is [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate.
What is the SMILES notation for [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate?
The canonical SMILES for [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate is C=C(C)C(=O)ON(CCNC(C)=O)C(=O)CC(C)C.
What is the InChIKey of [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate?
The InChIKey is CDQXMXPEBHZJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-9(2)8-12(17)15(7-6-14-11(5)16)19-13(18)10(3)4/h9H,3,6-8H2,1-2,4-5H3,(H,14,16).
What are the key properties of [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate?
[2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamidoethyl(3-methylbutanoyl)amino] 2-methylprop-2-enoate is sourced from PubChem (CID 139977047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).