3-methyl-4-(prop-2-enoylamino)butanoic acid

C8H13NO3 — CID 81064281

IUPAC3-methyl-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyALXIYAPILXUDFR-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds5

About 3-methyl-4-(prop-2-enoylamino)butanoic acid

3-methyl-4-(prop-2-enoylamino)butanoic acid (PubChem CID 81064281) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-4-(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(prop-2-enoylamino)butanoic acid
PubChem CID81064281
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-methyl-4-(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NCC(C)CC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyALXIYAPILXUDFR-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
N-Acryloyl-L-valine
CID 36690100
3-methyl-2-(prop-2-enoylamino)butanoic Acid
CID 3320462
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-[(Prop-2-enoylamino)methyl]butanoic acid
CID 19706109
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
2-Methylidene-4-(prop-2-enoylamino)butanoic acid
CID 21652522
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
(2R)-3-methyl-2-(prop-2-enoylamino)butanoic acid
CID 40607688
4-(3-Carboxyprop-2-enoylamino)-2-methylbutanoic acid
CID 53919322
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
2-[(2-Methylprop-2-enoylamino)methyl]butanoic acid
CID 54090145

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(prop-2-enoylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(prop-2-enoylamino)butanoic acid (CID 81064281) is 3-methyl-4-(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(prop-2-enoylamino)butanoic acid is C=CC(=O)NCC(C)CC(=O)O.
What is the InChIKey of 3-methyl-4-(prop-2-enoylamino)butanoic acid?
The InChIKey is ALXIYAPILXUDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(10)9-5-6(2)4-8(11)12/h3,6H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-4-(prop-2-enoylamino)butanoic acid?
3-methyl-4-(prop-2-enoylamino)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 3-methyl-4-(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 81064281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).