4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid

C9H15NO3 — CID 59324984

IUPAC4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESC=CN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-10(7(2)3)8(11)5-6-9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyADKNWEMWQLSUGF-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.23
Rot. Bonds5

About 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid

4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 59324984) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid
PubChem CID59324984
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid
SMILESC=CN(C(=O)CCC(=O)O)C(C)C
InChIInChI=1S/C9H15NO3/c1-4-10(7(2)3)8(11)5-6-9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13)
InChIKeyADKNWEMWQLSUGF-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
4-[Di(propan-2-yl)amino]-4-oxobutanoic acid
CID 4074102
4-[Butan-2-yl(methyl)amino]-4-oxobutanoic acid
CID 18724684
4-[Ethyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 43265510
4-[Methyl(prop-1-en-2-yl)amino]-4-oxobutanoic acid
CID 58091829
4-Oxo-4-[propan-2-yl(prop-2-enyl)amino]butanoic acid
CID 59324980
Ethyl 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoate
CID 59325068
(2S)-4-[acetyl(ethenyl)amino]-2-methylbutanoic acid
CID 169622802
4-[Cyclopropyl(ethyl)amino]-4-oxobutanoic acid
CID 43263945
4-[Cyclopropyl(methyl)amino]-4-oxobutanoic acid
CID 43264711
4-Oxo-4-[propan-2-yl(propyl)amino]butanoic acid
CID 43269340
4-[Butan-2-yl(ethyl)amino]-4-oxobutanoic acid
CID 43274268

Frequently Asked Questions

What is the IUPAC name of 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid (CID 59324984) is 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid is C=CN(C(=O)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is ADKNWEMWQLSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-10(7(2)3)8(11)5-6-9(12)13/h4,7H,1,5-6H2,2-3H3,(H,12,13).
What are the key properties of 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid?
4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 185.22 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethenyl(propan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 59324984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).