2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid

C8H13NO3 — CID 87375814

IUPAC2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyAULYMTRDNCAPGL-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds5

About 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid

2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid (PubChem CID 87375814) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid
PubChem CID87375814
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(=O)CC(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyAULYMTRDNCAPGL-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.40
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

Stk003242
CID 5157666
tert-butyl (3S)-3-methyl-4-oxo-4-(prop-2-enylamino)butanoate
CID 11746358
4-(Butylamino)-2-methyl-4-oxobutanoic acid
CID 286292
4-hydroxy-2-methyl-N-prop-2-enylbutanamide
CID 135038066
Methyl 4-(allylamino)-4-oxobutanoate
CID 10975937
4-(3-Methylbutylamino)-4-oxobutanoic acid
CID 4042249
4-(2-Methylpropylamino)-4-oxobutanoic acid
CID 4376834
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-[(Prop-2-enoylamino)methyl]butanoic acid
CID 19706109
2-Methyl-4-oxo-4-(propylamino)butanoic acid
CID 21474611
4-(Ethylamino)-2-methyl-4-oxobutanoic acid
CID 21474637
3-(Prop-2-enylcarbamoyl)but-3-enoic acid
CID 21489717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid (CID 87375814) is 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid is C=CCNC(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
The InChIKey is AULYMTRDNCAPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-4-9-7(10)5-6(2)8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid?
2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 87375814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).