3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid

C13H25NO4 — CID 65494349

IUPAC3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
SMILESCCOCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO4/c1-4-18-6-5-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIRVOPPUTFCAKBI-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.67
Rot. Bonds10

About 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid

3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid (PubChem CID 65494349) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
PubChem CID65494349
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid
SMILESCCOCCC(=O)NCC(CC(=O)O)CC(C)C
InChIInChI=1S/C13H25NO4/c1-4-18-6-5-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyIRVOPPUTFCAKBI-UHFFFAOYSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-3-[(3-aminopropanoylamino)methyl]-5-methylhexanoic acid
CID 65493919
5-methyl-3-[(octanoylamino)methyl]hexanoic acid
CID 65492458
(3S)-5-methyl-3-[[3-(methylamino)propanoylamino]methyl]hexanoic acid
CID 65494541
(3S)-3-[[(5-amino-4-methylpentanoyl)amino]methyl]-5-methylhexanoic acid
CID 82688879
5-methyl-3-[[4-(methylamino)butanoylamino]methyl]hexanoic acid
CID 65494760
3-ethoxy-N-(2-hydroxypropyl)propanamide
CID 62589549
(3S)-5-methyl-3-[[(2-propan-2-yloxyacetyl)amino]methyl]hexanoic acid
CID 103940346
3-[[(6-amino-4-methylhexanoyl)amino]methyl]-5-methylhexanoic acid
CID 65493717
3-[[(4-amino-3-methoxybutanoyl)amino]methyl]-5-methylhexanoic acid
CID 103156074
4-(4-ethoxybutanoylamino)-3-methylbutanoic acid
CID 81063028
(3S)-5-methyl-3-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]hexanoic acid
CID 103940347
5-methyl-3-[(2-methylbutanoylamino)methyl]hexanoic acid
CID 65495173

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid (CID 65494349) is 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid is CCOCCC(=O)NCC(CC(=O)O)CC(C)C.
What is the InChIKey of 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid?
The InChIKey is IRVOPPUTFCAKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-4-18-6-5-12(15)14-9-11(7-10(2)3)8-13(16)17/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid?
3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid has a molecular weight of 259.35 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxypropanoylamino)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).