4-(3-methylbutoxy)-2-(propylamino)butanoic acid

C12H25NO3 — CID 63039470

IUPAC4-(3-methylbutoxy)-2-(propylamino)butanoic acid
SMILESCCCNC(CCOCCC(C)C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-4-7-13-11(12(14)15)6-9-16-8-5-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyUQRBKWKYZPIAGK-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.89
Rot. Bonds10

About 4-(3-methylbutoxy)-2-(propylamino)butanoic acid

4-(3-methylbutoxy)-2-(propylamino)butanoic acid (PubChem CID 63039470) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-methylbutoxy)-2-(propylamino)butanoic acid
PubChem CID63039470
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name4-(3-methylbutoxy)-2-(propylamino)butanoic acid
SMILESCCCNC(CCOCCC(C)C)C(=O)O
InChIInChI=1S/C12H25NO3/c1-4-7-13-11(12(14)15)6-9-16-8-5-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15)
InChIKeyUQRBKWKYZPIAGK-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.89
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 4-(3-methylbutoxy)-2-(propylamino)butanoic acid?
The IUPAC name of 4-(3-methylbutoxy)-2-(propylamino)butanoic acid (CID 63039470) is 4-(3-methylbutoxy)-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-(3-methylbutoxy)-2-(propylamino)butanoic acid?
The canonical SMILES for 4-(3-methylbutoxy)-2-(propylamino)butanoic acid is CCCNC(CCOCCC(C)C)C(=O)O.
What is the InChIKey of 4-(3-methylbutoxy)-2-(propylamino)butanoic acid?
The InChIKey is UQRBKWKYZPIAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-4-7-13-11(12(14)15)6-9-16-8-5-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methylbutoxy)-2-(propylamino)butanoic acid?
4-(3-methylbutoxy)-2-(propylamino)butanoic acid has a molecular weight of 231.34 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-2-(propylamino)butanoic acid is sourced from PubChem (CID 63039470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).