3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid

C9H15NO3 — CID 62230065

IUPAC3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid
SMILESC=C(C)CN(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(6-7(2)3)8(11)5-9(12)13/h2,4-6H2,1,3H3,(H,12,13)
InChIKeyFLSGSAHCKLGMIZ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds5

About 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid

3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid (PubChem CID 62230065) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid
PubChem CID62230065
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid
SMILESC=C(C)CN(CC)C(=O)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-4-10(6-7(2)3)8(11)5-9(12)13/h2,4-6H2,1,3H3,(H,12,13)
InChIKeyFLSGSAHCKLGMIZ-UHFFFAOYSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid (CID 62230065) is 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid is C=C(C)CN(CC)C(=O)CC(=O)O.
What is the InChIKey of 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid?
The InChIKey is FLSGSAHCKLGMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10(6-7(2)3)8(11)5-9(12)13/h2,4-6H2,1,3H3,(H,12,13).
What are the key properties of 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid?
3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylprop-2-enyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62230065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).