[methyl(4-oxobutanoyl)amino] pent-4-ynoate

C10H13NO4 — CID 138751668

IUPAC[methyl(4-oxobutanoyl)amino] pent-4-ynoate
SMILESC#CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C10H13NO4/c1-3-4-7-10(14)15-11(2)9(13)6-5-8-12/h1,8H,4-7H2,2H3
InChIKeyZPRWSNKOYQGUKR-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.30
Rot. Bonds5

About [methyl(4-oxobutanoyl)amino] pent-4-ynoate

[methyl(4-oxobutanoyl)amino] pent-4-ynoate (PubChem CID 138751668) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] pent-4-ynoate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] pent-4-ynoate
PubChem CID138751668
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name[methyl(4-oxobutanoyl)amino] pent-4-ynoate
SMILESC#CCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C10H13NO4/c1-3-4-7-10(14)15-11(2)9(13)6-5-8-12/h1,8H,4-7H2,2H3
InChIKeyZPRWSNKOYQGUKR-UHFFFAOYSA-N
XLogP0.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] pent-4-ynoate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] pent-4-ynoate (CID 138751668) is [methyl(4-oxobutanoyl)amino] pent-4-ynoate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] pent-4-ynoate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] pent-4-ynoate is C#CCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] pent-4-ynoate?
The InChIKey is ZPRWSNKOYQGUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-4-7-10(14)15-11(2)9(13)6-5-8-12/h1,8H,4-7H2,2H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] pent-4-ynoate?
[methyl(4-oxobutanoyl)amino] pent-4-ynoate has a molecular weight of 211.22 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] pent-4-ynoate is sourced from PubChem (CID 138751668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).