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

C14H28N2O4 — CID 62853760

IUPAC3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCOCCC(C)C
InChIInChI=1S/C14H28N2O4/c1-5-16(10-12(4)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)
InChIKeyZNJOHUBQOKOXIP-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.80
Rot. Bonds10

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

3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 62853760) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID62853760
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCOCCC(C)C
InChIInChI=1S/C14H28N2O4/c1-5-16(10-12(4)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)
InChIKeyZNJOHUBQOKOXIP-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 62853760) is 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCOCCC(C)C.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is ZNJOHUBQOKOXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-5-16(10-12(4)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]-2-methylpropanoic acid?
3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.80, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62853760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).