3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H24N2O4 — CID 66175117

IUPAC3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC1CCC(NC(=O)NCC(C)(O)C(=O)O)C(C)C1
InChIInChI=1S/C13H24N2O4/c1-8-4-5-10(9(2)6-8)15-12(18)14-7-13(3,19)11(16)17/h8-10,19H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOXXXFHHCFDDHCF-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.95
Rot. Bonds4

About 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66175117) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66175117
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC1CCC(NC(=O)NCC(C)(O)C(=O)O)C(C)C1
InChIInChI=1S/C13H24N2O4/c1-8-4-5-10(9(2)6-8)15-12(18)14-7-13(3,19)11(16)17/h8-10,19H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOXXXFHHCFDDHCF-UHFFFAOYSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-dimethylcyclohexyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104644528
1-(2,4-dimethylcyclohexyl)-3-ethylurea
CID 115626414
2,2-dimethyl-3-[(2-methylcyclopropyl)carbamoylamino]propanoic acid
CID 115428743
3-[(4,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176817
2-hydroxy-2-methyl-3-[(2-methylcyclopropanecarbonyl)amino]propanoic acid
CID 66172151
2-hydroxy-2-methyl-3-[(2-methylcyclopropyl)amino]propanoic acid
CID 104644381
3-chloro-N-(2,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 63995507
4-amino-N-(2,4-dimethylcyclohexyl)butanamide
CID 63997351
(2S)-4-amino-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-oxobutanoic acid
CID 63998195
4-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63997378
ethyl 2-[(2,4-dimethylcyclohexyl)carbamoyl]-3,3-dimethylbutanoate
CID 116538093
(2R)-2-[(2,4-dimethylcyclohexyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827924

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66175117) is 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC1CCC(NC(=O)NCC(C)(O)C(=O)O)C(C)C1.
What is the InChIKey of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is OXXXFHHCFDDHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8-4-5-10(9(2)6-8)15-12(18)14-7-13(3,19)11(16)17/h8-10,19H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 272.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66175117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).