3-[acetyl(chloro)amino]propanoic acid

C5H8ClNO3 — CID 21446198

IUPAC3-[acetyl(chloro)amino]propanoic acid
SMILESCC(=O)N(Cl)CCC(=O)O
InChIInChI=1S/C5H8ClNO3/c1-4(8)7(6)3-2-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyVPIYXNLJYBZIQX-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.46
Rot. Bonds3

About 3-[acetyl(chloro)amino]propanoic acid

3-[acetyl(chloro)amino]propanoic acid (PubChem CID 21446198) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is 3-[acetyl(chloro)amino]propanoic acid.

Molecular Properties

Compound Name3-[acetyl(chloro)amino]propanoic acid
PubChem CID21446198
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Name3-[acetyl(chloro)amino]propanoic acid
SMILESCC(=O)N(Cl)CCC(=O)O
InChIInChI=1S/C5H8ClNO3/c1-4(8)7(6)3-2-5(9)10/h2-3H2,1H3,(H,9,10)
InChIKeyVPIYXNLJYBZIQX-UHFFFAOYSA-N
XLogP0.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.58
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(chloro)amino]propanoic acid?
The IUPAC name of 3-[acetyl(chloro)amino]propanoic acid (CID 21446198) is 3-[acetyl(chloro)amino]propanoic acid.
What is the SMILES notation for 3-[acetyl(chloro)amino]propanoic acid?
The canonical SMILES for 3-[acetyl(chloro)amino]propanoic acid is CC(=O)N(Cl)CCC(=O)O.
What is the InChIKey of 3-[acetyl(chloro)amino]propanoic acid?
The InChIKey is VPIYXNLJYBZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-4(8)7(6)3-2-5(9)10/h2-3H2,1H3,(H,9,10).
What are the key properties of 3-[acetyl(chloro)amino]propanoic acid?
3-[acetyl(chloro)amino]propanoic acid has a molecular weight of 165.58 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(chloro)amino]propanoic acid is sourced from PubChem (CID 21446198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).