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

C12H22N2O4 — CID 61190505

IUPAC3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NC1CCCCC1C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7-5-3-4-6-9(7)13-12(18)14-10(8(2)15)11(16)17/h7-10,15H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPGVCUWRIELWAFS-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds4

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

3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 61190505) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID61190505
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NC1CCCCC1C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7-5-3-4-6-9(7)13-12(18)14-10(8(2)15)11(16)17/h7-10,15H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyPGVCUWRIELWAFS-UHFFFAOYSA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
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 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid (CID 61190505) is 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid is CC(O)C(NC(=O)NC1CCCCC1C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is PGVCUWRIELWAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7-5-3-4-6-9(7)13-12(18)14-10(8(2)15)11(16)17/h7-10,15H,3-6H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid?
3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-methylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61190505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).