pentyl 2-[methyl(propoxycarbonyl)amino]propanoate

C13H25NO4 — CID 91718547

IUPACpentyl 2-[methyl(propoxycarbonyl)amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)OCCC
InChIInChI=1S/C13H25NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h11H,5-10H2,1-4H3
InChIKeyNJNXURVOBCCUNV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds8

About pentyl 2-[methyl(propoxycarbonyl)amino]propanoate

pentyl 2-[methyl(propoxycarbonyl)amino]propanoate (PubChem CID 91718547) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is pentyl 2-[methyl(propoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namepentyl 2-[methyl(propoxycarbonyl)amino]propanoate
PubChem CID91718547
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namepentyl 2-[methyl(propoxycarbonyl)amino]propanoate
SMILESCCCCCOC(=O)C(C)N(C)C(=O)OCCC
InChIInChI=1S/C13H25NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h11H,5-10H2,1-4H3
InChIKeyNJNXURVOBCCUNV-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl 2-[methyl(propoxycarbonyl)amino]propanoate?
The IUPAC name of pentyl 2-[methyl(propoxycarbonyl)amino]propanoate (CID 91718547) is pentyl 2-[methyl(propoxycarbonyl)amino]propanoate.
What is the SMILES notation for pentyl 2-[methyl(propoxycarbonyl)amino]propanoate?
The canonical SMILES for pentyl 2-[methyl(propoxycarbonyl)amino]propanoate is CCCCCOC(=O)C(C)N(C)C(=O)OCCC.
What is the InChIKey of pentyl 2-[methyl(propoxycarbonyl)amino]propanoate?
The InChIKey is NJNXURVOBCCUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-5-7-8-10-17-12(15)11(3)14(4)13(16)18-9-6-2/h11H,5-10H2,1-4H3.
What are the key properties of pentyl 2-[methyl(propoxycarbonyl)amino]propanoate?
pentyl 2-[methyl(propoxycarbonyl)amino]propanoate has a molecular weight of 259.35 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[methyl(propoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91718547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).