4-[[(E)-but-2-enoyl]-methylamino]butanoic acid

C9H15NO3 — CID 43151833

IUPAC4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
SMILESC/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-5-8(11)10(2)7-4-6-9(12)13/h3,5H,4,6-7H2,1-2H3,(H,12,13)/b5-3+
InChIKeyKOIIWHFLKANLPZ-HWKANZROSA-N
MW185.22 g/mol
LogP0.89
Rot. Bonds5

About 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid

4-[[(E)-but-2-enoyl]-methylamino]butanoic acid (PubChem CID 43151833) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
PubChem CID43151833
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
SMILESC/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H15NO3/c1-3-5-8(11)10(2)7-4-6-9(12)13/h3,5H,4,6-7H2,1-2H3,(H,12,13)/b5-3+
InChIKeyKOIIWHFLKANLPZ-HWKANZROSA-N
XLogP0.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid
CID 115729886
(Z)-N-(3-aminopropyl)-N-methylbut-2-enamide
CID 143271127
4-[methyl(prop-2-enoyl)amino]butanoic acid
CID 43151837
4-[[(E)-3-cyclopropylprop-2-enoyl]-methylamino]butanoic acid
CID 115729898
(E)-N-methyl-N-(3-oxobutyl)but-2-enamide
CID 102410290
2-[but-2-enoyl(methyl)amino]acetic acid
CID 74314380
N-methyl-N-(3-trimethoxysilylpropyl)but-2-enamide
CID 141245028
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
4-[hydroxy(methyl)amino]butanoic acid
CID 130868262
4-[carbamohydrazonoyl(methyl)amino]butanoic acid
CID 57260967
4-[methyl-[(E)-3-pyrazin-2-ylprop-2-enoyl]amino]butanoic acid
CID 75405751

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid (CID 43151833) is 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid is C/C=C/C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid?
The InChIKey is KOIIWHFLKANLPZ-HWKANZROSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-5-8(11)10(2)7-4-6-9(12)13/h3,5H,4,6-7H2,1-2H3,(H,12,13)/b5-3+.
What are the key properties of 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid?
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid has a molecular weight of 185.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43151833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).