3-(ethylamino)-3-oxopropanoic acid

C5H9NO3 — CID 13151023

IUPAC3-(ethylamino)-3-oxopropanoic acid
SMILESCCNC(=O)CC(=O)O
InChIInChI=1S/C5H9NO3/c1-2-6-4(7)3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyUSHWNTZTUAQDFH-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.40
Rot. Bonds3

About 3-(ethylamino)-3-oxopropanoic acid

3-(ethylamino)-3-oxopropanoic acid (PubChem CID 13151023) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 3-(ethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-3-oxopropanoic acid
PubChem CID13151023
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name3-(ethylamino)-3-oxopropanoic acid
SMILESCCNC(=O)CC(=O)O
InChIInChI=1S/C5H9NO3/c1-2-6-4(7)3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyUSHWNTZTUAQDFH-UHFFFAOYSA-N
XLogP-0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(ethylamino)-3-oxopropanoic acid (CID 13151023) is 3-(ethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(ethylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(ethylamino)-3-oxopropanoic acid is CCNC(=O)CC(=O)O.
What is the InChIKey of 3-(ethylamino)-3-oxopropanoic acid?
The InChIKey is USHWNTZTUAQDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-2-6-4(7)3-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 3-(ethylamino)-3-oxopropanoic acid?
3-(ethylamino)-3-oxopropanoic acid has a molecular weight of 131.13 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 13151023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).