3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid

C15H23N3O3 — CID 82326260

IUPAC3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid
SMILESCC(C)=CC(=O)N(CCCn1ccnc1)CC(C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-12(2)9-14(19)18(10-13(3)15(20)21)7-4-6-17-8-5-16-11-17/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,20,21)
InChIKeyUSFFVHVDHCYTPX-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.79
Rot. Bonds8

About 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid

3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid (PubChem CID 82326260) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid
PubChem CID82326260
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid
SMILESCC(C)=CC(=O)N(CCCn1ccnc1)CC(C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-12(2)9-14(19)18(10-13(3)15(20)21)7-4-6-17-8-5-16-11-17/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,20,21)
InChIKeyUSFFVHVDHCYTPX-UHFFFAOYSA-N
XLogP1.79
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-imidazol-1-ylpropyl(pentanoyl)amino]-2-methylpropanoic acid
CID 82323590
3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62852980
3-[acetyl(3-imidazol-1-ylpropyl)amino]propanoic acid
CID 82323160
2-[3-imidazol-1-ylpropyl(2-methylpropyl)amino]acetic acid
CID 63065726
1-[3-imidazol-1-ylpropyl(methyl)amino]propan-2-ol
CID 62334128
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
2-[3-imidazol-1-ylpropyl(methyl)amino]-N,N-dimethylpropanamide
CID 84592025
3-[2,2-dimethylpropanoyl(3-imidazol-1-ylpropyl)amino]propanoic acid
CID 82323769
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
5-imidazol-1-yl-2-(methylamino)pentanoic acid
CID 174175752
acetic acid;1-decylimidazole
CID 175546754
1-(7-methyloctyl)imidazole
CID 59001100

Frequently Asked Questions

What is the IUPAC name of 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid (CID 82326260) is 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid is CC(C)=CC(=O)N(CCCn1ccnc1)CC(C)C(=O)O.
What is the InChIKey of 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid?
The InChIKey is USFFVHVDHCYTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-12(2)9-14(19)18(10-13(3)15(20)21)7-4-6-17-8-5-16-11-17/h5,8-9,11,13H,4,6-7,10H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid?
3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-imidazol-1-ylpropyl(3-methylbut-2-enoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).