3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid

C11H20N2O4 — CID 62361134

IUPAC3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCCCC1O
InChIInChI=1S/C11H20N2O4/c1-13(7-6-10(15)16)11(17)12-8-4-2-3-5-9(8)14/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyXRUKJJYALMLKIB-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.41
Rot. Bonds4

About 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid

3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid (PubChem CID 62361134) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid
PubChem CID62361134
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NC1CCCCC1O
InChIInChI=1S/C11H20N2O4/c1-13(7-6-10(15)16)11(17)12-8-4-2-3-5-9(8)14/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16)
InChIKeyXRUKJJYALMLKIB-UHFFFAOYSA-N
XLogP0.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid (CID 62361134) is 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NC1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is XRUKJJYALMLKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-13(7-6-10(15)16)11(17)12-8-4-2-3-5-9(8)14/h8-9,14H,2-7H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid?
3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 62361134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).