3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid

C16H21NO4 — CID 114900504

IUPAC3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1CC(C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C16H21NO4/c1-10-4-7-13(21-3)11(8-10)9-16(2,15(19)20)14(18)17-12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJMFKBYRCLRNHLU-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds6

About 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid

3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114900504) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114900504
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1CC(C)(C(=O)O)C(=O)NC1CC1
InChIInChI=1S/C16H21NO4/c1-10-4-7-13(21-3)11(8-10)9-16(2,15(19)20)14(18)17-12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyJMFKBYRCLRNHLU-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-(2-methoxy-5-methylphenyl)acetamide
CID 18108630
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
2-[(5-bromo-2-fluorophenyl)methyl]-3-(cyclopropylamino)-2-methyl-3-oxopropanoic acid
CID 114900344
N-cyclopentyl-N'-(2-methoxy-5-methylphenyl)-2,2-dimethylpropanediamide
CID 108958662
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670700
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methoxy-5-methylphenyl)propanoate
CID 106489483
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65394428
1-methoxy-3-(2-methoxy-5-methylphenyl)-2-methylpropan-2-ol
CID 62534879
2-(3-chloro-2-cyclopropyl-2-methylpropyl)-1-methoxy-4-methylbenzene
CID 83151729
N-cyclopropyl-4-(2-methoxy-5-methylphenyl)-4-oxobutanamide
CID 18105952
N-(1-amino-2-methylpropan-2-yl)-2-(2-methoxy-5-methylphenyl)acetamide
CID 110832873

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 114900504) is 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid is COc1ccc(C)cc1CC(C)(C(=O)O)C(=O)NC1CC1.
What is the InChIKey of 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is JMFKBYRCLRNHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-4-7-13(21-3)11(8-10)9-16(2,15(19)20)14(18)17-12-5-6-12/h4,7-8,12H,5-6,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114900504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).