3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid

C16H21NO3 — CID 82325036

IUPAC3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)N(CC(C)C(=O)O)C2CC2)cc1C
InChIInChI=1S/C16H21NO3/c1-10-4-5-13(8-11(10)2)15(18)17(14-6-7-14)9-12(3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyGJTKCAHIALFAAZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.63
Rot. Bonds5

About 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid

3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid (PubChem CID 82325036) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
PubChem CID82325036
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(C(=O)N(CC(C)C(=O)O)C2CC2)cc1C
InChIInChI=1S/C16H21NO3/c1-10-4-5-13(8-11(10)2)15(18)17(14-6-7-14)9-12(3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyGJTKCAHIALFAAZ-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
N-cyclopropyl-N-(2-hydroxyethyl)-3,4-dimethylbenzamide
CID 43576906
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
CID 136552014
3-amino-N-cyclopropyl-4-methyl-N-(3-methylbutyl)benzamide
CID 54906107
3-[cyclopropyl-[4-methoxy-3-(tetrazol-1-yl)benzoyl]amino]-2-methylpropanoic acid
CID 120535194
3-[cyclopropyl-(5-methylsulfonylthiophene-3-carbonyl)amino]-2-methylpropanoic acid
CID 120689446
3-[(2-butan-2-yloxypyridine-4-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535265

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid (CID 82325036) is 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid is Cc1ccc(C(=O)N(CC(C)C(=O)O)C2CC2)cc1C.
What is the InChIKey of 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is GJTKCAHIALFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-4-5-13(8-11(10)2)15(18)17(14-6-7-14)9-12(3)16(19)20/h4-5,8,12,14H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82325036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).