2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid

C13H25NO3 — CID 70068887

IUPAC2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1CCCCC1O)C(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h9-12,14-15H,3-8H2,1-2H3,(H,16,17)
InChIKeyONUIYVMWGRSJPL-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.63
Rot. Bonds6

About 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid

2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid (PubChem CID 70068887) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid
PubChem CID70068887
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1CCCCC1O)C(=O)O
InChIInChI=1S/C13H25NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h9-12,14-15H,3-8H2,1-2H3,(H,16,17)
InChIKeyONUIYVMWGRSJPL-UHFFFAOYSA-N
XLogP1.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid (CID 70068887) is 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid is CC(C)CC(NCC1CCCCC1O)C(=O)O.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid?
The InChIKey is ONUIYVMWGRSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h9-12,14-15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid?
2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 70068887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).