4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid

C14H21N3O3 — CID 65302424

IUPAC4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCn1ccnc1CN(C(=O)CC(C)(C)C(=O)O)C1CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,13(19)20)8-12(18)17(10-4-5-10)9-11-15-6-7-16(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyHRHZTTPQVOXEFV-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds6

About 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302424) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302424
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCn1ccnc1CN(C(=O)CC(C)(C)C(=O)O)C1CC1
InChIInChI=1S/C14H21N3O3/c1-14(2,13(19)20)8-12(18)17(10-4-5-10)9-11-15-6-7-16(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20)
InChIKeyHRHZTTPQVOXEFV-UHFFFAOYSA-N
XLogP1.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-N-cyclopropyl-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 64677936
2-amino-N-cyclopropyl-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76895168
2-amino-N-cyclopropyl-2-ethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79813594
2-cyclopropyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoic acid
CID 114990475
N-cyclopropyl-2-(3-methylazetidin-3-yl)oxy-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 102655899
N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
CID 3710721
3,5-dibromo-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 103907950
3-[cyclopropyl-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]propanoic acid
CID 63025549
(2R)-2-cyclohexyl-N-cyclopropyl-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 90652770
2-amino-N-cyclopropyl-4-methyl-N-[(1-methylimidazol-2-yl)methyl]pentanamide
CID 54871592
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
2-amino-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115290167

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302424) is 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid is Cn1ccnc1CN(C(=O)CC(C)(C)C(=O)O)C1CC1.
What is the InChIKey of 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is HRHZTTPQVOXEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,13(19)20)8-12(18)17(10-4-5-10)9-11-15-6-7-16(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[(1-methylimidazol-2-yl)methyl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).