methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate

C12H21NO5 — CID 14651683

IUPACmethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate
SMILESCCOC(=O)CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-5-18-11(15)7-10(14)13-9(6-8(2)3)12(16)17-4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyHGZNEFQXPNJINW-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.64
Rot. Bonds7

About methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate

methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate (PubChem CID 14651683) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate
PubChem CID14651683
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate
SMILESCCOC(=O)CC(=O)NC(CC(C)C)C(=O)OC
InChIInChI=1S/C12H21NO5/c1-5-18-11(15)7-10(14)13-9(6-8(2)3)12(16)17-4/h8-9H,5-7H2,1-4H3,(H,13,14)
InChIKeyHGZNEFQXPNJINW-UHFFFAOYSA-N
XLogP0.64
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate (CID 14651683) is methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate is CCOC(=O)CC(=O)NC(CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate?
The InChIKey is HGZNEFQXPNJINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-18-11(15)7-10(14)13-9(6-8(2)3)12(16)17-4/h8-9H,5-7H2,1-4H3,(H,13,14).
What are the key properties of methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate?
methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate has a molecular weight of 259.30 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 14651683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).