ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate

C13H26N2O3 — CID 21064555

IUPACethyl 3-methyl-2-(pentylcarbamoylamino)butanoate
SMILESCCCCCNC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-7-8-9-14-13(17)15-11(10(3)4)12(16)18-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17)
InChIKeyKBIOWPFKPOHVIL-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.06
Rot. Bonds8

About ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate

ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate (PubChem CID 21064555) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(pentylcarbamoylamino)butanoate
PubChem CID21064555
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl 3-methyl-2-(pentylcarbamoylamino)butanoate
SMILESCCCCCNC(=O)NC(C(=O)OCC)C(C)C
InChIInChI=1S/C13H26N2O3/c1-5-7-8-9-14-13(17)15-11(10(3)4)12(16)18-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17)
InChIKeyKBIOWPFKPOHVIL-UHFFFAOYSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate?
The IUPAC name of ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate (CID 21064555) is ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate.
What is the SMILES notation for ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate?
The canonical SMILES for ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate is CCCCCNC(=O)NC(C(=O)OCC)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate?
The InChIKey is KBIOWPFKPOHVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-9-14-13(17)15-11(10(3)4)12(16)18-6-2/h10-11H,5-9H2,1-4H3,(H2,14,15,17).
What are the key properties of ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate?
ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate has a molecular weight of 258.36 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(pentylcarbamoylamino)butanoate is sourced from PubChem (CID 21064555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).