3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H22N2O5 — CID 64575850

IUPAC3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-19-10(15)6-5-7-13-12(18)14(3)8-9(2)11(16)17/h9H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyUJLJHZNVOMZPOX-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.69
Rot. Bonds8

About 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 64575850) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID64575850
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCCOC(=O)CCCNC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C12H22N2O5/c1-4-19-10(15)6-5-7-13-12(18)14(3)8-9(2)11(16)17/h9H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyUJLJHZNVOMZPOX-UHFFFAOYSA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
4-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]-2-methylbutanoic acid
CID 80541797
3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 106216057
2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
CID 55007854
ethyl 4-(2-chloropropanoylamino)butanoate
CID 64576746
4-[[2-hydroxypropyl(methyl)carbamoyl]amino]butanoic acid
CID 62337963
5-[[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686480
ethyl 4-(ethoxycarbonylamino)butanoate
CID 14140662
2-methyl-3-[methyl(2-methylbutylcarbamoyl)amino]propanoic acid
CID 62692283
2-[(4-ethoxy-4-oxobutyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64575086
ethyl 2-[methyl(propylcarbamoyl)amino]acetate
CID 10241951
3-[2-(2-ethoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000462

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 64575850) is 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid is CCOC(=O)CCCNC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is UJLJHZNVOMZPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-4-19-10(15)6-5-7-13-12(18)14(3)8-9(2)11(16)17/h9H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-4-oxobutyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 64575850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).