2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid

C12H24N2O4 — CID 55105368

IUPAC2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(C)CCOCCNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)4-6-18-7-5-13-12(17)14-8-10(3)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyBHSMCTSUBBZJSJ-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.07
Rot. Bonds9

About 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid

2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 55105368) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid
PubChem CID55105368
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid
SMILESCC(C)CCOCCNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-9(2)4-6-18-7-5-13-12(17)14-8-10(3)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyBHSMCTSUBBZJSJ-UHFFFAOYSA-N
XLogP1.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid (CID 55105368) is 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid is CC(C)CCOCCNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is BHSMCTSUBBZJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-9(2)4-6-18-7-5-13-12(17)14-8-10(3)11(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid?
2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(3-methylbutoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 55105368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).