3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid

C13H24N2O5 — CID 62853396

IUPAC3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C13H24N2O5/c1-5-15(9-10(2)12(17)18)13(19)14(3)8-6-7-11(16)20-4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyIMIHXKFLYSVYAA-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.03
Rot. Bonds8

About 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62853396) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62853396
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)N(C)CCCC(=O)OC
InChIInChI=1S/C13H24N2O5/c1-5-15(9-10(2)12(17)18)13(19)14(3)8-6-7-11(16)20-4/h10H,5-9H2,1-4H3,(H,17,18)
InChIKeyIMIHXKFLYSVYAA-UHFFFAOYSA-N
XLogP1.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853214
2-[(2-amino-2-oxoethyl)-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]acetic acid
CID 107438458
3-[ethyl-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852484
3-[dibutylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 62853369
3-[ethyl-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62853753
3-[[butan-2-yl(methyl)carbamoyl]-ethylamino]-2-methylpropanoic acid
CID 62853736
methyl 4-[2-methoxypropanoyl(methyl)amino]butanoate
CID 115588181
3-[ethyl-[(3-methoxy-2-methyl-3-oxopropyl)-methylcarbamoyl]amino]propanoic acid
CID 55006084
3-[ethyl-[2-methoxyethyl(1-methoxypropan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62852306
3-[ethyl-[ethyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853195
2-[(4-methoxy-4-oxobutyl)-methylamino]butanoic acid
CID 64661402
3-[ethyl-[propan-2-yl(propyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853557

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid (CID 62853396) is 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)N(C)CCCC(=O)OC.
What is the InChIKey of 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is IMIHXKFLYSVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-5-15(9-10(2)12(17)18)13(19)14(3)8-6-7-11(16)20-4/h10H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).