4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid

C12H22N2O4 — CID 61229890

IUPAC4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCCC(NC(=O)NC(CCO)C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-8-3-2-4-9(7-8)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyWLWQAWQHBVMXOZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds5

About 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid

4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 61229890) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID61229890
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC1CCCC(NC(=O)NC(CCO)C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-8-3-2-4-9(7-8)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyWLWQAWQHBVMXOZ-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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid (CID 61229890) is 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid is CC1CCCC(NC(=O)NC(CCO)C(=O)O)C1.
What is the InChIKey of 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is WLWQAWQHBVMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8-3-2-4-9(7-8)13-12(18)14-10(5-6-15)11(16)17/h8-10,15H,2-7H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid?
4-hydroxy-2-[(3-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 4-hydroxy-2-[(3-methylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61229890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).