3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid

C15H21NO2 — CID 82327858

IUPAC3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCc1ccccc1CN(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C15H21NO2/c1-11-5-3-4-6-13(11)10-16(14-7-8-14)9-12(2)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyLSJYNEVRFVWNHF-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.68
Rot. Bonds6

About 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid

3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid (PubChem CID 82327858) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
PubChem CID82327858
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid
SMILESCc1ccccc1CN(CC(C)C(=O)O)C1CC1
InChIInChI=1S/C15H21NO2/c1-11-5-3-4-6-13(11)10-16(14-7-8-14)9-12(2)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18)
InChIKeyLSJYNEVRFVWNHF-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-Methyl-3-(1-phenylethylamino)propanoic acid
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1-(Diphenylmethyl)azetidine-3-carboxylic acid
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3-[(1-Phenylethyl)amino]propanoic acid
CID 2826777
Ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate
CID 93901
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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid (CID 82327858) is 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid is Cc1ccccc1CN(CC(C)C(=O)O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid?
The InChIKey is LSJYNEVRFVWNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-5-3-4-6-13(11)10-16(14-7-8-14)9-12(2)15(17)18/h3-6,12,14H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid?
3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid has a molecular weight of 247.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2-methylphenyl)methyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).