2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid

C15H23N3O4 — CID 174675191

IUPAC2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid
SMILESC=CCc1nccn1CC=CC(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C10H12N2O2.C5H11NO2/c1-2-4-9-11-6-8-12(9)7-3-5-10(13)14;1-4(5(7)8)6(2)3/h2-3,5-6,8H,1,4,7H2,(H,13,14);4H,1-3H3,(H,7,8)
InChIKeyDTBZEMAPMYWKKL-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.27
Rot. Bonds7

About 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid

2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid (PubChem CID 174675191) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid
PubChem CID174675191
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid
SMILESC=CCc1nccn1CC=CC(=O)O.CC(C(=O)O)N(C)C
InChIInChI=1S/C10H12N2O2.C5H11NO2/c1-2-4-9-11-6-8-12(9)7-3-5-10(13)14;1-4(5(7)8)6(2)3/h2-3,5-6,8H,1,4,7H2,(H,13,14);4H,1-3H3,(H,7,8)
InChIKeyDTBZEMAPMYWKKL-UHFFFAOYSA-N
XLogP1.27
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid?
The IUPAC name of 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid (CID 174675191) is 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid is C=CCc1nccn1CC=CC(=O)O.CC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid?
The InChIKey is DTBZEMAPMYWKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2.C5H11NO2/c1-2-4-9-11-6-8-12(9)7-3-5-10(13)14;1-4(5(7)8)6(2)3/h2-3,5-6,8H,1,4,7H2,(H,13,14);4H,1-3H3,(H,7,8).
What are the key properties of 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid?
2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid has a molecular weight of 309.37 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;4-(2-prop-2-enylimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 174675191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).