3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid

C13H22N2O5 — CID 82324305

IUPAC3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NCCN(CC(C)C(=O)O)C(=O)C1CCCO1
InChIInChI=1S/C13H22N2O5/c1-9(13(18)19)8-15(6-5-14-10(2)16)12(17)11-4-3-7-20-11/h9,11H,3-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyZJCYNEWPTCCNLK-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.15
Rot. Bonds7

About 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid

3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 82324305) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID82324305
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(=O)NCCN(CC(C)C(=O)O)C(=O)C1CCCO1
InChIInChI=1S/C13H22N2O5/c1-9(13(18)19)8-15(6-5-14-10(2)16)12(17)11-4-3-7-20-11/h9,11H,3-8H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyZJCYNEWPTCCNLK-UHFFFAOYSA-N
XLogP-0.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid (CID 82324305) is 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid is CC(=O)NCCN(CC(C)C(=O)O)C(=O)C1CCCO1.
What is the InChIKey of 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is ZJCYNEWPTCCNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-9(13(18)19)8-15(6-5-14-10(2)16)12(17)11-4-3-7-20-11/h9,11H,3-8H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid?
3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-acetamidoethyl(oxolane-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).