3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid

C10H17NO6 — CID 11011022

IUPAC3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-5-16-8(14)6(7(12)13)11-9(15)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)
InChIKeyJLNKUZUBBRTYOA-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.53
Rot. Bonds4

About 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid

3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid (PubChem CID 11011022) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
PubChem CID11011022
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-5-16-8(14)6(7(12)13)11-9(15)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,13)
InChIKeyJLNKUZUBBRTYOA-UHFFFAOYSA-N
XLogP0.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid (CID 11011022) is 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid is CCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
The InChIKey is JLNKUZUBBRTYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-5-16-8(14)6(7(12)13)11-9(15)17-10(2,3)4/h6H,5H2,1-4H3,(H,11,15)(H,12,13).
What are the key properties of 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid?
3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoic acid is sourced from PubChem (CID 11011022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).