2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid

C11H19NO5 — CID 19991020

IUPAC2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-17-10(14)6-9(13)12-8(11(15)16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyCIMMEPTUOAFREF-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.56
Rot. Bonds7

About 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid

2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid (PubChem CID 19991020) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid
PubChem CID19991020
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid
SMILESCCOC(=O)CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C11H19NO5/c1-4-17-10(14)6-9(13)12-8(11(15)16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyCIMMEPTUOAFREF-UHFFFAOYSA-N
XLogP0.56
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid (CID 19991020) is 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid is CCOC(=O)CC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid?
The InChIKey is CIMMEPTUOAFREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-17-10(14)6-9(13)12-8(11(15)16)5-7(2)3/h7-8H,4-6H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid?
2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-3-oxopropanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 19991020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).