2-acetamido-3-methylbut-3-enoic acid

C7H11NO3 — CID 112692957

IUPAC2-acetamido-3-methylbut-3-enoic acid
SMILESC=C(C)C(NC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-4(2)6(7(10)11)8-5(3)9/h6H,1H2,2-3H3,(H,8,9)(H,10,11)
InChIKeyDLENSONFMWAFRX-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds3

About 2-acetamido-3-methylbut-3-enoic acid

2-acetamido-3-methylbut-3-enoic acid (PubChem CID 112692957) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-acetamido-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-acetamido-3-methylbut-3-enoic acid
PubChem CID112692957
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-acetamido-3-methylbut-3-enoic acid
SMILESC=C(C)C(NC(C)=O)C(=O)O
InChIInChI=1S/C7H11NO3/c1-4(2)6(7(10)11)8-5(3)9/h6H,1H2,2-3H3,(H,8,9)(H,10,11)
InChIKeyDLENSONFMWAFRX-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-methylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cycloheptylamino)-3-methylbut-3-enoic acid
CID 114784625
(2S)-2-acetamido-3-oxo-3-phenylpropanoic acid
CID 70562426
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
(3S)-4-methyl-3-(methylamino)pent-4-en-2-one
CID 142538691
N-[(2R)-1,3-dihydroxybut-3-en-2-yl]acetamide
CID 87061144
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-3-acetamido-2-methylbutanoic acid
CID 87205249
2-acetamido-7-methoxy-3-oxoheptanoic acid
CID 123789467
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
CID 114616873
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
N-methylmethanamine;bis(2-methylprop-2-enoic acid)
CID 175091080

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-methylbut-3-enoic acid?
The IUPAC name of 2-acetamido-3-methylbut-3-enoic acid (CID 112692957) is 2-acetamido-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-acetamido-3-methylbut-3-enoic acid?
The canonical SMILES for 2-acetamido-3-methylbut-3-enoic acid is C=C(C)C(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-methylbut-3-enoic acid?
The InChIKey is DLENSONFMWAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4(2)6(7(10)11)8-5(3)9/h6H,1H2,2-3H3,(H,8,9)(H,10,11).
What are the key properties of 2-acetamido-3-methylbut-3-enoic acid?
2-acetamido-3-methylbut-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-methylbut-3-enoic acid is sourced from PubChem (CID 112692957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).