2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid

C12H22N2O4 — CID 107838097

IUPAC2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCC(NC(=O)NCCC(O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-9(5-3-8)14-12(18)13-7-6-10(15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyARJKPDCPLCEELU-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds5

About 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid

2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 107838097) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID107838097
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCC(NC(=O)NCCC(O)C(=O)O)CC1
InChIInChI=1S/C12H22N2O4/c1-8-2-4-9(5-3-8)14-12(18)13-7-6-10(15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyARJKPDCPLCEELU-UHFFFAOYSA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-4-[(4-methylcycloheptyl)carbamoylamino]butanoic acid
CID 114101260
(2S)-2-hydroxy-4-[(3-methylcyclobutyl)carbamoylamino]butanoic acid
CID 107841041
(2S)-2-hydroxy-4-(piperidin-4-ylcarbamoylamino)butanoic acid
CID 107838707
(2S)-2-hydroxy-4-[(4-methylcyclohexyl)methylcarbamoylamino]butanoic acid
CID 114007496
(2S)-4-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-hydroxybutanoic acid
CID 114007621
(2S)-4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]-2-hydroxybutanoic acid
CID 107838516
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840239
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
2-hydroxy-4-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 114007129
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
(2S)-2-hydroxy-4-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 114007572
4-[(1-ethylpiperidin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838981

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid (CID 107838097) is 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid is CC1CCC(NC(=O)NCCC(O)C(=O)O)CC1.
What is the InChIKey of 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is ARJKPDCPLCEELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-2-4-9(5-3-8)14-12(18)13-7-6-10(15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid?
2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(4-methylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107838097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).