3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid

C13H25NO2 — CID 43139944

IUPAC3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
SMILESCC1CCC(C(C)C)C(NCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyLRXHJSLZVYEJOJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.51
Rot. Bonds5

About 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid

3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid (PubChem CID 43139944) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
PubChem CID43139944
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid
SMILESCC1CCC(C(C)C)C(NCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16)
InChIKeyLRXHJSLZVYEJOJ-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The IUPAC name of 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid (CID 43139944) is 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid is CC1CCC(C(C)C)C(NCCC(=O)O)C1.
What is the InChIKey of 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
The InChIKey is LRXHJSLZVYEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13(15)16/h9-12,14H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid?
3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]propanoic acid is sourced from PubChem (CID 43139944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).