2-[but-3-enoyl(methyl)amino]propanoic acid

C8H13NO3 — CID 62679875

IUPAC2-[but-3-enoyl(methyl)amino]propanoic acid
SMILESC=CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h4,6H,1,5H2,2-3H3,(H,11,12)
InChIKeyNRUOPOWWQKZIFW-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.49
Rot. Bonds4

About 2-[but-3-enoyl(methyl)amino]propanoic acid

2-[but-3-enoyl(methyl)amino]propanoic acid (PubChem CID 62679875) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-[but-3-enoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[but-3-enoyl(methyl)amino]propanoic acid
PubChem CID62679875
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-[but-3-enoyl(methyl)amino]propanoic acid
SMILESC=CCC(=O)N(C)C(C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h4,6H,1,5H2,2-3H3,(H,11,12)
InChIKeyNRUOPOWWQKZIFW-UHFFFAOYSA-N
XLogP0.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxypropan-2-yl)-N-methylbut-3-enamide
CID 104553462
3-[[(1S)-1-carboxyethyl]-methylamino]-3-oxopropanoic acid
CID 121390047
2-[3-aminobutanoyl(methyl)amino]propanoic acid
CID 62639644
(2S)-2-[3-(dimethylamino)propanoyl-methylamino]propanoic acid
CID 118568669
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
(2S)-2-[methyl(4-sulfanylpentanoyl)amino]propanoic acid
CID 145294959
N-ethyl-N-methylbut-3-enamide
CID 23466641
(2R)-2-[methyl-[(3R)-3-methylhexanoyl]amino]propanoic acid
CID 97233974
2-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256717
2-[heptanoyl(methyl)amino]propanoic acid
CID 62626215
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915
2-[methyl(3,5,5-trimethylhexanoyl)amino]propanoic acid
CID 62625837

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-enoyl(methyl)amino]propanoic acid?
The IUPAC name of 2-[but-3-enoyl(methyl)amino]propanoic acid (CID 62679875) is 2-[but-3-enoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 2-[but-3-enoyl(methyl)amino]propanoic acid?
The canonical SMILES for 2-[but-3-enoyl(methyl)amino]propanoic acid is C=CCC(=O)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[but-3-enoyl(methyl)amino]propanoic acid?
The InChIKey is NRUOPOWWQKZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-5-7(10)9(3)6(2)8(11)12/h4,6H,1,5H2,2-3H3,(H,11,12).
What are the key properties of 2-[but-3-enoyl(methyl)amino]propanoic acid?
2-[but-3-enoyl(methyl)amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-enoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 62679875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).