3-acetamidopropanoate

C5H8NO3- — CID 6950953

IUPAC3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)[O-]
InChIInChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyLJLLAWRMBZNPMO-UHFFFAOYSA-M
MW130.12 g/mol
LogP-1.74
Rot. Bonds3

About 3-acetamidopropanoate

3-acetamidopropanoate (PubChem CID 6950953) has the molecular formula C5H8NO3- and a molecular weight of 130.12 g/mol. Its IUPAC name is 3-acetamidopropanoate.

Molecular Properties

Compound Name3-acetamidopropanoate
PubChem CID6950953
Molecular FormulaC5H8NO3-
Molecular Weight130.12 g/mol
Exact Mass130.05
IUPAC Name3-acetamidopropanoate
SMILESCC(=O)NCCC(=O)[O-]
InChIInChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyLJLLAWRMBZNPMO-UHFFFAOYSA-M
XLogP-1.74
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-Acetyl-beta-alanine
CID 76406
3-(3-Aminopropanoylamino)propanoic acid
CID 263465
3-Acetamido-2,2-dimethylpropanoic acid
CID 79006608
3-(Dimethylazaniumyl)propanoate
CID 25201408
3-(Methylazaniumyl)propanoate
CID 25202453
Methyl N-ethyl-beta-alaninate
CID 76973
2-(Ethylcarbamoyl)acetic acid
CID 13151023
3-[(2,2-Dimethylpropanoyl)amino]propanoic acid
CID 16227981
Methyl 3-(3-aminopropanamido)propanoate hydrochloride
CID 134691042
3-Amino-1-propanol, N,O-diacetyl-
CID 11344155
Butanoic acid, 3-(acetylamino)-, methyl ester
CID 9834032
Methyl 3-(propylamino)propanoate
CID 10630640

Frequently Asked Questions

What is the IUPAC name of 3-acetamidopropanoate?
The IUPAC name of 3-acetamidopropanoate (CID 6950953) is 3-acetamidopropanoate.
What is the SMILES notation for 3-acetamidopropanoate?
The canonical SMILES for 3-acetamidopropanoate is CC(=O)NCCC(=O)[O-].
What is the InChIKey of 3-acetamidopropanoate?
The InChIKey is LJLLAWRMBZNPMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1.
What are the key properties of 3-acetamidopropanoate?
3-acetamidopropanoate has a molecular weight of 130.12 g/mol, XLogP of -1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidopropanoate is sourced from PubChem (CID 6950953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).