3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C15H28N2O3 — CID 63997577

IUPAC3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C15H28N2O3/c1-5-17(9-12(4)14(18)19)15(20)16-13-7-6-10(2)8-11(13)3/h10-13H,5-9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyYEQCGTYGDUBRGP-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.56
Rot. Bonds5

About 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 63997577) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID63997577
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NC1CCC(C)CC1C
InChIInChI=1S/C15H28N2O3/c1-5-17(9-12(4)14(18)19)15(20)16-13-7-6-10(2)8-11(13)3/h10-13H,5-9H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyYEQCGTYGDUBRGP-UHFFFAOYSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-dimethylcyclohexyl)-1,1-diethylurea
CID 115625378
2-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]acetic acid
CID 63997172
3-(2,4-dimethylcyclohexyl)-1-ethyl-1-(2-hydroxyethyl)urea
CID 111123429
3-[(2-aminocyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852844
3-[ethyl-[(6-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 55232480
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
N-(2,4-dimethylcyclohexyl)-3-(ethylamino)-2-methylpropanamide
CID 63998973
3-[ethyl-(2-methylpyrrolidine-3-carbonyl)amino]-2-methylpropanoic acid
CID 79385001
3-[ethyl-[(2-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 62853219
3-[ethyl-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 64668842
1,1-diethyl-3-(2-methylcyclopentyl)urea
CID 115613954
(2R)-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827924

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 63997577) is 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NC1CCC(C)CC1C.
What is the InChIKey of 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is YEQCGTYGDUBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-5-17(9-12(4)14(18)19)15(20)16-13-7-6-10(2)8-11(13)3/h10-13H,5-9H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylcyclohexyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 63997577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).