(E)-2-methyl-4-(methylamino)but-2-enoic acid

C6H11NO2 — CID 87093602

IUPAC(E)-2-methyl-4-(methylamino)but-2-enoic acid
SMILESCNC/C=C(\C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-5(6(8)9)3-4-7-2/h3,7H,4H2,1-2H3,(H,8,9)/b5-3+
InChIKeyLPMRKUJVAPNYBP-HWKANZROSA-N
MW129.16 g/mol
LogP0.24
Rot. Bonds3

About (E)-2-methyl-4-(methylamino)but-2-enoic acid

(E)-2-methyl-4-(methylamino)but-2-enoic acid (PubChem CID 87093602) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-2-methyl-4-(methylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-4-(methylamino)but-2-enoic acid
PubChem CID87093602
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-2-methyl-4-(methylamino)but-2-enoic acid
SMILESCNC/C=C(\C)C(=O)O
InChIInChI=1S/C6H11NO2/c1-5(6(8)9)3-4-7-2/h3,7H,4H2,1-2H3,(H,8,9)/b5-3+
InChIKeyLPMRKUJVAPNYBP-HWKANZROSA-N
XLogP0.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.24
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

(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
(Z)-4-(ethoxyamino)-2-methylbut-2-enoic acid
CID 103254484
4-(cyclopropylmethylamino)-2-methylbut-2-enoic acid
CID 103231137
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
CID 158703292
CID 158703292
(Z)-2-methyl-4-(2,3,5,6-tetrafluoroanilino)but-2-enoic acid
CID 107645220
4-(5-hydroxypentylamino)-2-methylbut-2-enoic acid
CID 107318225
(Z)-4-(3-hydroxybutylamino)-2-methylbut-2-enoic acid
CID 103254149
(Z)-4-(3-ethylpentan-2-ylamino)-2-methylbut-2-enoic acid
CID 103250727
2-methyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250321
(Z)-4-(but-3-yn-2-ylamino)-2-methylbut-2-enoic acid
CID 103267080
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(methylamino)but-2-enoic acid?
The IUPAC name of (E)-2-methyl-4-(methylamino)but-2-enoic acid (CID 87093602) is (E)-2-methyl-4-(methylamino)but-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-4-(methylamino)but-2-enoic acid?
The canonical SMILES for (E)-2-methyl-4-(methylamino)but-2-enoic acid is CNC/C=C(\C)C(=O)O.
What is the InChIKey of (E)-2-methyl-4-(methylamino)but-2-enoic acid?
The InChIKey is LPMRKUJVAPNYBP-HWKANZROSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(6(8)9)3-4-7-2/h3,7H,4H2,1-2H3,(H,8,9)/b5-3+.
What are the key properties of (E)-2-methyl-4-(methylamino)but-2-enoic acid?
(E)-2-methyl-4-(methylamino)but-2-enoic acid has a molecular weight of 129.16 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(methylamino)but-2-enoic acid is sourced from PubChem (CID 87093602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).