2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid

C13H24N2O4 — CID 102633462

IUPAC2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C1CCCCC1O
InChIInChI=1S/C13H24N2O4/c1-4-9(12(17)18)14(2)13(19)15(3)10-7-5-6-8-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyJHPSHAPOYWANCA-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.14
Rot. Bonds4

About 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid

2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid (PubChem CID 102633462) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid
PubChem CID102633462
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)N(C)C1CCCCC1O
InChIInChI=1S/C13H24N2O4/c1-4-9(12(17)18)14(2)13(19)15(3)10-7-5-6-8-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyJHPSHAPOYWANCA-UHFFFAOYSA-N
XLogP1.14
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid?
The IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid (CID 102633462) is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid.
What is the SMILES notation for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid?
The canonical SMILES for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)N(C)C1CCCCC1O.
What is the InChIKey of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid?
The InChIKey is JHPSHAPOYWANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-9(12(17)18)14(2)13(19)15(3)10-7-5-6-8-11(10)16/h9-11,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid?
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]-methylamino]butanoic acid is sourced from PubChem (CID 102633462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).