3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid

C14H28N2O4 — CID 62828246

IUPAC3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCOCCC(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-5-16(12(4)10-13(17)18)14(19)15-7-9-20-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyJEAOSGSXCCDQEU-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.94
Rot. Bonds10

About 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid

3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid (PubChem CID 62828246) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
PubChem CID62828246
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
SMILESCCN(C(=O)NCCOCCC(C)C)C(C)CC(=O)O
InChIInChI=1S/C14H28N2O4/c1-5-16(12(4)10-13(17)18)14(19)15-7-9-20-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyJEAOSGSXCCDQEU-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
2-[2-(3-methylbutoxy)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066342
3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
CID 62827325
ethane;N-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 171565273
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
2-[2-[2-(3-methylbutoxy)ethylcarbamoylamino]ethoxy]acetic acid
CID 79463945
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
3-[ethyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]butanoic acid
CID 106420546
(2S)-4-amino-2-[2-(3-methylbutoxy)ethylcarbamoylamino]-4-oxobutanoic acid
CID 63718851
2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65222324
3-[ethyl-[2-(2-fluorophenyl)ethylcarbamoyl]amino]butanoic acid
CID 62827671
2-amino-N-[2-[2-(3-methylbutoxy)ethoxy]ethyl]acetamide;ethane
CID 155748733

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid (CID 62828246) is 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid is CCN(C(=O)NCCOCCC(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid?
The InChIKey is JEAOSGSXCCDQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-16(12(4)10-13(17)18)14(19)15-7-9-20-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid?
3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 62828246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).