ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate

C13H27NO3 — CID 83041514

IUPACethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
SMILESCCCC(NC(CO)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-5-7-12(13(16)17-6-2)14-11(9-15)8-10(3)4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyXKOSJAFCWAELRO-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.71
Rot. Bonds9

About ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate

ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate (PubChem CID 83041514) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
PubChem CID83041514
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate
SMILESCCCC(NC(CO)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-5-7-12(13(16)17-6-2)14-11(9-15)8-10(3)4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyXKOSJAFCWAELRO-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate 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 ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate?
The IUPAC name of ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate (CID 83041514) is ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate?
The canonical SMILES for ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate is CCCC(NC(CO)CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate?
The InChIKey is XKOSJAFCWAELRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-7-12(13(16)17-6-2)14-11(9-15)8-10(3)4/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate?
ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate has a molecular weight of 245.36 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-hydroxy-4-methylpentan-2-yl)amino]pentanoate is sourced from PubChem (CID 83041514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).