5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid

C13H23NO4 — CID 64928661

IUPAC5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCCCC1O
InChIInChI=1S/C13H23NO4/c1-9(7-13(17)18)6-12(16)14-8-10-4-2-3-5-11(10)15/h9-11,15H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyVNEZRIKSDPJOTJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.15
Rot. Bonds6

About 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid

5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 64928661) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID64928661
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCCCC1O
InChIInChI=1S/C13H23NO4/c1-9(7-13(17)18)6-12(16)14-8-10-4-2-3-5-11(10)15/h9-11,15H,2-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyVNEZRIKSDPJOTJ-UHFFFAOYSA-N
XLogP1.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid (CID 64928661) is 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCC1CCCCC1O.
What is the InChIKey of 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is VNEZRIKSDPJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(7-13(17)18)6-12(16)14-8-10-4-2-3-5-11(10)15/h9-11,15H,2-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid?
5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hydroxycyclohexyl)methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 64928661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).