3-(3-methylbut-2-enoylamino)butanoic acid

C9H15NO3 — CID 43361014

IUPAC3-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-6(2)4-8(11)10-7(3)5-9(12)13/h4,7H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyJLWWPEZSETVCMH-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds4

About 3-(3-methylbut-2-enoylamino)butanoic acid

3-(3-methylbut-2-enoylamino)butanoic acid (PubChem CID 43361014) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enoylamino)butanoic acid
PubChem CID43361014
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(3-methylbut-2-enoylamino)butanoic acid
SMILESCC(C)=CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C9H15NO3/c1-6(2)4-8(11)10-7(3)5-9(12)13/h4,7H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyJLWWPEZSETVCMH-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(3-methylbut-2-enoylamino)butanoic 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

3-(Acryloylamino)butanoic acid
CID 13879813
methyl 3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoate
CID 89976305
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoic acid
CID 121464218
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]butanoic acid
CID 121464220
3-[[(E)-4,4,4-trifluoro-3-methylbut-2-enoyl]amino]propanoyloxidanium
CID 148849690
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
3-[[(E)-but-2-enoyl]amino]propanoic acid
CID 24706280
(2S)-2-(3-methylbut-2-enoylamino)propanoic acid
CID 33788217
(2S)-3-methyl-2-(3-methylbut-2-enoylamino)butanoic acid
CID 33789535
3-Methyl-2-(3-methylbut-2-enoylamino)butanoic acid
CID 43149201
2-(3-Methylbut-2-enoylamino)propanoic acid
CID 43149206
2-[(2-Methylprop-2-enoylamino)methyl]butanoic acid
CID 54090145

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoylamino)butanoic acid?
The IUPAC name of 3-(3-methylbut-2-enoylamino)butanoic acid (CID 43361014) is 3-(3-methylbut-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enoylamino)butanoic acid?
The canonical SMILES for 3-(3-methylbut-2-enoylamino)butanoic acid is CC(C)=CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-(3-methylbut-2-enoylamino)butanoic acid?
The InChIKey is JLWWPEZSETVCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(2)4-8(11)10-7(3)5-9(12)13/h4,7H,5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-(3-methylbut-2-enoylamino)butanoic acid?
3-(3-methylbut-2-enoylamino)butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoylamino)butanoic acid is sourced from PubChem (CID 43361014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).