4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

C17H23NO3 — CID 43529089

IUPAC4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC1CCCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(16(20)21,14-9-3-2-4-10-14)11-15(19)18-12-13-7-5-6-8-13/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyHGCVOULFSFCJEY-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.73
Rot. Bonds6

About 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid

4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (PubChem CID 43529089) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.

Molecular Properties

Compound Name4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
PubChem CID43529089
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC1CCCC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H23NO3/c1-17(16(20)21,14-9-3-2-4-10-14)11-15(19)18-12-13-7-5-6-8-13/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyHGCVOULFSFCJEY-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(cyclopentylmethyl)-3-methyl-3-phenylbutanamide
CID 110307449
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
3-[(2-cyclohexylacetyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700962
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-hydroxy-3-phenylbutanamide
CID 110026477
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-3-phenylbutanamide
CID 110025506
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 115358232
2-methyl-4-(2-methylprop-2-enylamino)-4-oxo-2-phenylbutanoic acid
CID 114615278
3-[(2-cyclopentyl-2-methylpropanoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700845
4-(2,3-dimethylbutylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64571042
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The IUPAC name of 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid (CID 43529089) is 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid.
What is the SMILES notation for 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The canonical SMILES for 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is CC(CC(=O)NCC1CCCC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
The InChIKey is HGCVOULFSFCJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(16(20)21,14-9-3-2-4-10-14)11-15(19)18-12-13-7-5-6-8-13/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid?
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid has a molecular weight of 289.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 43529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).