4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C14H25N3O2 — CID 64708137

IUPAC4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ncn(C(C)CC(C)(NC(C)C)C(=O)O)c1C
InChIInChI=1S/C14H25N3O2/c1-9(2)16-14(6,13(18)19)7-10(3)17-8-15-11(4)12(17)5/h8-10,16H,7H2,1-6H3,(H,18,19)
InChIKeyXWNSWRZXKLMYLV-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.29
Rot. Bonds6

About 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 64708137) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID64708137
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCc1ncn(C(C)CC(C)(NC(C)C)C(=O)O)c1C
InChIInChI=1S/C14H25N3O2/c1-9(2)16-14(6,13(18)19)7-10(3)17-8-15-11(4)12(17)5/h8-10,16H,7H2,1-6H3,(H,18,19)
InChIKeyXWNSWRZXKLMYLV-UHFFFAOYSA-N
XLogP2.29
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 64708137) is 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is Cc1ncn(C(C)CC(C)(NC(C)C)C(=O)O)c1C.
What is the InChIKey of 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is XWNSWRZXKLMYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-9(2)16-14(6,13(18)19)7-10(3)17-8-15-11(4)12(17)5/h8-10,16H,7H2,1-6H3,(H,18,19).
What are the key properties of 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethylimidazol-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 64708137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).