2-[acetyl(chloro)amino]propanoic acid

C5H8ClNO3 — CID 87813273

IUPAC2-[acetyl(chloro)amino]propanoic acid
SMILESCC(=O)N(Cl)C(C)C(=O)O
InChIInChI=1S/C5H8ClNO3/c1-3(5(9)10)7(6)4(2)8/h3H,1-2H3,(H,9,10)
InChIKeyIBOUSGHWAXSQGL-UHFFFAOYSA-N
MW165.58 g/mol
LogP0.46
Rot. Bonds2

About 2-[acetyl(chloro)amino]propanoic acid

2-[acetyl(chloro)amino]propanoic acid (PubChem CID 87813273) has the molecular formula C5H8ClNO3 and a molecular weight of 165.58 g/mol. Its IUPAC name is 2-[acetyl(chloro)amino]propanoic acid.

Molecular Properties

Compound Name2-[acetyl(chloro)amino]propanoic acid
PubChem CID87813273
Molecular FormulaC5H8ClNO3
Molecular Weight165.58 g/mol
Exact Mass165.02
IUPAC Name2-[acetyl(chloro)amino]propanoic acid
SMILESCC(=O)N(Cl)C(C)C(=O)O
InChIInChI=1S/C5H8ClNO3/c1-3(5(9)10)7(6)4(2)8/h3H,1-2H3,(H,9,10)
InChIKeyIBOUSGHWAXSQGL-UHFFFAOYSA-N
XLogP0.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

N-Acetyl-L-alanine
CID 88064
N-acetyl-D-alanine
CID 132213
N-Acetyl-DL-alanine
CID 7345
N-Acetyl-N-methyl-L-alanine
CID 13094160
2-[N-(propan-2-yl)acetamido]acetic acid
CID 13930744
(2S)-2-[(2-deuterioacetyl)amino]propanoic acid
CID 18603698
N-acetyl-N-chloroglycine
CID 21446181
Acetyl acetyl alanine
CID 129678491
N-acetylalanine hydrochloride
CID 129825009
2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 62626751
(2S)-2-(2,2,2-trifluoro-N-methylacetamido)propanoic acid
CID 94520530
(2S)-2-[acetyl(2,2,2-trifluoroethyl)amino]propanoic acid
CID 141046554

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(chloro)amino]propanoic acid?
The IUPAC name of 2-[acetyl(chloro)amino]propanoic acid (CID 87813273) is 2-[acetyl(chloro)amino]propanoic acid.
What is the SMILES notation for 2-[acetyl(chloro)amino]propanoic acid?
The canonical SMILES for 2-[acetyl(chloro)amino]propanoic acid is CC(=O)N(Cl)C(C)C(=O)O.
What is the InChIKey of 2-[acetyl(chloro)amino]propanoic acid?
The InChIKey is IBOUSGHWAXSQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNO3/c1-3(5(9)10)7(6)4(2)8/h3H,1-2H3,(H,9,10).
What are the key properties of 2-[acetyl(chloro)amino]propanoic acid?
2-[acetyl(chloro)amino]propanoic acid has a molecular weight of 165.58 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(chloro)amino]propanoic acid is sourced from PubChem (CID 87813273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).