3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid

C14H26N2O4 — CID 114469320

IUPAC3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
SMILESC=C(C)COCCNC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-11(2)10-20-9-7-15-13(19)16(14(3,4)5)8-6-12(17)18/h1,6-10H2,2-5H3,(H,15,19)(H,17,18)
InChIKeyKCARHFWCOKXFOW-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.86
Rot. Bonds8

About 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid

3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid (PubChem CID 114469320) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
PubChem CID114469320
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
SMILESC=C(C)COCCNC(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C14H26N2O4/c1-11(2)10-20-9-7-15-13(19)16(14(3,4)5)8-6-12(17)18/h1,6-10H2,2-5H3,(H,15,19)(H,17,18)
InChIKeyKCARHFWCOKXFOW-UHFFFAOYSA-N
XLogP1.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid (CID 114469320) is 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid is C=C(C)COCCNC(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is KCARHFWCOKXFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-11(2)10-20-9-7-15-13(19)16(14(3,4)5)8-6-12(17)18/h1,6-10H2,2-5H3,(H,15,19)(H,17,18).
What are the key properties of 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid?
3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 114469320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).