4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid

C12H24N2O4 — CID 80541936

IUPAC4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
SMILESCCCCOCCNC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-3-4-8-18-9-7-14-12(17)13-6-5-10(2)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyPLWHTYCGHLEXTG-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.21
Rot. Bonds10

About 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid

4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid (PubChem CID 80541936) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
PubChem CID80541936
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid
SMILESCCCCOCCNC(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-3-4-8-18-9-7-14-12(17)13-6-5-10(2)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyPLWHTYCGHLEXTG-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.21
H-Bond Donors ≤ 53
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-butoxyethylamino)-2-methylpropanoic acid
CID 61171284
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
4-(2-cyclopentyloxyethylcarbamoylamino)-2-methylbutanoic acid
CID 80540968
5-(2-methoxyethylcarbamoylamino)-2-methylpentanoic acid
CID 104686069
2-methyl-N-(2-pentoxyethyl)butanamide
CID 170952196
N-(2-butoxyethyl)-2-chloropropanamide
CID 61177206
2-(2-butoxyethylamino)butanoic acid
CID 64667576
2-bromo-N-(2-butoxyethyl)propanamide
CID 107904787
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
3-(3-butoxypropylcarbamoylamino)-2-methylbutanoic acid
CID 113481173
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167
4-[(4-amino-4-oxobutyl)carbamoylamino]-2-methylbutanoic acid
CID 80540555

Frequently Asked Questions

What is the IUPAC name of 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid?
The IUPAC name of 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid (CID 80541936) is 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid is CCCCOCCNC(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid?
The InChIKey is PLWHTYCGHLEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-4-8-18-9-7-14-12(17)13-6-5-10(2)11(15)16/h10H,3-9H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid?
4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-butoxyethylcarbamoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 80541936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).