2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid

C12H22N2O4 — CID 61230254

IUPAC2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1CCCCC1)NC(CCO)C(=O)O
InChIInChI=1S/C12H22N2O4/c15-7-6-10(11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)
InChIKeyBUAPDDZFPCFAGQ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.70
Rot. Bonds6

About 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid

2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid (PubChem CID 61230254) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid
PubChem CID61230254
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid
SMILESO=C(NCC1CCCCC1)NC(CCO)C(=O)O
InChIInChI=1S/C12H22N2O4/c15-7-6-10(11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18)
InChIKeyBUAPDDZFPCFAGQ-UHFFFAOYSA-N
XLogP0.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
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 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The IUPAC name of 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid (CID 61230254) is 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid is O=C(NCC1CCCCC1)NC(CCO)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid?
The InChIKey is BUAPDDZFPCFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c15-7-6-10(11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h9-10,15H,1-8H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid?
2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylcarbamoylamino)-4-hydroxybutanoic acid is sourced from PubChem (CID 61230254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).