2-acetamido-3-(4-methylpentoxy)propanoic acid

C11H21NO4 — CID 65443172

IUPAC2-acetamido-3-(4-methylpentoxy)propanoic acid
SMILESCC(=O)NC(COCCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)5-4-6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyMYYXPIZQZUPPMS-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.03
Rot. Bonds8

About 2-acetamido-3-(4-methylpentoxy)propanoic acid

2-acetamido-3-(4-methylpentoxy)propanoic acid (PubChem CID 65443172) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylpentoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylpentoxy)propanoic acid
PubChem CID65443172
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name2-acetamido-3-(4-methylpentoxy)propanoic acid
SMILESCC(=O)NC(COCCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO4/c1-8(2)5-4-6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyMYYXPIZQZUPPMS-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.03
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 2-acetamido-3-(4-methylpentoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylpentoxy)propanoic acid (CID 65443172) is 2-acetamido-3-(4-methylpentoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylpentoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylpentoxy)propanoic acid is CC(=O)NC(COCCCC(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-methylpentoxy)propanoic acid?
The InChIKey is MYYXPIZQZUPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4/c1-8(2)5-4-6-16-7-10(11(14)15)12-9(3)13/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-(4-methylpentoxy)propanoic acid?
2-acetamido-3-(4-methylpentoxy)propanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-methylpentoxy)propanoic acid is sourced from PubChem (CID 65443172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).