2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid

C9H15NO3 — CID 58883098

IUPAC2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-10-8(11)6(2)7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyUAJUWQNTRGPPLE-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.65
Rot. Bonds5

About 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid

2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid (PubChem CID 58883098) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
PubChem CID58883098
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)C(C)C(C)C(=O)O
InChIInChI=1S/C9H15NO3/c1-4-5-10-8(11)6(2)7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13)
InChIKeyUAJUWQNTRGPPLE-UHFFFAOYSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-prop-2-enylpropanamide
CID 100983783
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
2,3-dimethyl-4-oxo-4-[(prop-2-enoylamino)methylamino]butanoic acid
CID 87157240
2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanylpropanoic acid
CID 43086545
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
(2S)-2,4-dimethylpentanoic acid;(2S)-2,4-dimethyl-N-prop-2-enylpentanamide
CID 90762380
3-amino-2-methyl-3-phenyl-N-prop-2-enylpropanamide
CID 80551795
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
4-(2-acetamidoethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496269
3-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]propanoic acid
CID 60840164

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid (CID 58883098) is 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid is C=CCNC(=O)C(C)C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The InChIKey is UAJUWQNTRGPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-5-10-8(11)6(2)7(3)9(12)13/h4,6-7H,1,5H2,2-3H3,(H,10,11)(H,12,13).
What are the key properties of 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 58883098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).