propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate

C13H25NO4 — CID 139360179

IUPACpropan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate
SMILESCC(CO)CNC(=O)CCC(C)C(=O)OC(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)18-13(17)11(4)5-6-12(16)14-7-10(3)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16)
InChIKeyFTPBBIWIURATQU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.10
Rot. Bonds8

About propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate

propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate (PubChem CID 139360179) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate
PubChem CID139360179
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepropan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate
SMILESCC(CO)CNC(=O)CCC(C)C(=O)OC(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)18-13(17)11(4)5-6-12(16)14-7-10(3)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16)
InChIKeyFTPBBIWIURATQU-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate 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 propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate?
The IUPAC name of propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate (CID 139360179) is propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate.
What is the SMILES notation for propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate?
The canonical SMILES for propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate is CC(CO)CNC(=O)CCC(C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate?
The InChIKey is FTPBBIWIURATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)18-13(17)11(4)5-6-12(16)14-7-10(3)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16).
What are the key properties of propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate?
propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate has a molecular weight of 259.35 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3-hydroxy-2-methylpropyl)amino]-2-methyl-5-oxopentanoate is sourced from PubChem (CID 139360179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).