3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid

C8H13NO3 — CID 123615948

IUPAC3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
SMILESC=C(C)C(CC(=O)NC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)6(8(11)12)4-7(10)9-3/h6H,1,4H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyYFSZXOREUFFETQ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.40
Rot. Bonds4

About 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid

3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid (PubChem CID 123615948) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
PubChem CID123615948
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid
SMILESC=C(C)C(CC(=O)NC)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)6(8(11)12)4-7(10)9-3/h6H,1,4H2,2-3H3,(H,9,10)(H,11,12)
InChIKeyYFSZXOREUFFETQ-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-(ethylamino)-2-oxoethyl]-3-methylbut-3-enoic acid
CID 118346927
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
2-(2-aminooxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 90183215
ethane;4-(methylamino)-4-oxo-2-sulfanylbutanoic acid
CID 170596842
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
2-fluorosulfanyl-4-(methylamino)-4-oxobutanoic acid;molecular fluorine
CID 91209824
N-methyl-4-oxo-3-sulfanylpentanamide
CID 130374131
N,5-dimethyl-3-propan-2-yloxyhex-5-enamide
CID 177048513
2-prop-1-en-2-ylpent-4-ynoic acid
CID 22614004
(3R)-3-acetamido-N-methylbutanamide
CID 87931486
2-prop-1-en-2-ylhex-4-enoic acid
CID 141270650
(2S)-2-amino-3-methylbut-3-enoic acid
CID 11332562

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid?
The IUPAC name of 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid (CID 123615948) is 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid.
What is the SMILES notation for 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid?
The canonical SMILES for 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid is C=C(C)C(CC(=O)NC)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid?
The InChIKey is YFSZXOREUFFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)6(8(11)12)4-7(10)9-3/h6H,1,4H2,2-3H3,(H,9,10)(H,11,12).
What are the key properties of 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid?
3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(methylamino)-2-oxoethyl]but-3-enoic acid is sourced from PubChem (CID 123615948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).