methyl 2-(octylcarbamoylamino)propanoate

C13H26N2O3 — CID 3591719

IUPACmethyl 2-(octylcarbamoylamino)propanoate
SMILESCCCCCCCCNC(=O)NC(C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-4-5-6-7-8-9-10-14-13(17)15-11(2)12(16)18-3/h11H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyYYARKSBNBXFTGP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.21
Rot. Bonds9

About methyl 2-(octylcarbamoylamino)propanoate

methyl 2-(octylcarbamoylamino)propanoate (PubChem CID 3591719) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-(octylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(octylcarbamoylamino)propanoate
PubChem CID3591719
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-(octylcarbamoylamino)propanoate
SMILESCCCCCCCCNC(=O)NC(C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-4-5-6-7-8-9-10-14-13(17)15-11(2)12(16)18-3/h11H,4-10H2,1-3H3,(H2,14,15,17)
InChIKeyYYARKSBNBXFTGP-UHFFFAOYSA-N
XLogP2.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.21
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 methyl 2-(octylcarbamoylamino)propanoate?
The IUPAC name of methyl 2-(octylcarbamoylamino)propanoate (CID 3591719) is methyl 2-(octylcarbamoylamino)propanoate.
What is the SMILES notation for methyl 2-(octylcarbamoylamino)propanoate?
The canonical SMILES for methyl 2-(octylcarbamoylamino)propanoate is CCCCCCCCNC(=O)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(octylcarbamoylamino)propanoate?
The InChIKey is YYARKSBNBXFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-5-6-7-8-9-10-14-13(17)15-11(2)12(16)18-3/h11H,4-10H2,1-3H3,(H2,14,15,17).
What are the key properties of methyl 2-(octylcarbamoylamino)propanoate?
methyl 2-(octylcarbamoylamino)propanoate has a molecular weight of 258.36 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(octylcarbamoylamino)propanoate is sourced from PubChem (CID 3591719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).