3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid

C11H17NO7 — CID 20821781

IUPAC3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid
SMILESCC(=O)OCCCC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO7/c1-8(13)19-6-2-3-9(14)12(7-11(17)18)5-4-10(15)16/h2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQFJUSDIVMPSLF-UHFFFAOYSA-N
MW275.26 g/mol
LogP-0.28
Rot. Bonds9

About 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid

3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid (PubChem CID 20821781) has the molecular formula C11H17NO7 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid
PubChem CID20821781
Molecular FormulaC11H17NO7
Molecular Weight275.26 g/mol
Exact Mass275.10
IUPAC Name3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid
SMILESCC(=O)OCCCC(=O)N(CCC(=O)O)CC(=O)O
InChIInChI=1S/C11H17NO7/c1-8(13)19-6-2-3-9(14)12(7-11(17)18)5-4-10(15)16/h2-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBQFJUSDIVMPSLF-UHFFFAOYSA-N
XLogP-0.28
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid?
The IUPAC name of 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid (CID 20821781) is 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid is CC(=O)OCCCC(=O)N(CCC(=O)O)CC(=O)O.
What is the InChIKey of 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid?
The InChIKey is BQFJUSDIVMPSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO7/c1-8(13)19-6-2-3-9(14)12(7-11(17)18)5-4-10(15)16/h2-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid?
3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid has a molecular weight of 275.26 g/mol, XLogP of -0.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyloxybutanoyl(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 20821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).