[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid

C8H12N2O7 — CID 90106454

IUPAC[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)OC(=O)CN(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c1-9(7(13)14)3-5(11)17-6(12)4-10(2)8(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRNCUVGZFNHRFPE-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.72
Rot. Bonds4

About [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid

[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid (PubChem CID 90106454) has the molecular formula C8H12N2O7 and a molecular weight of 248.19 g/mol. Its IUPAC name is [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid
PubChem CID90106454
Molecular FormulaC8H12N2O7
Molecular Weight248.19 g/mol
Exact Mass248.06
IUPAC Name[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid
SMILESCN(CC(=O)OC(=O)CN(C)C(=O)O)C(=O)O
InChIInChI=1S/C8H12N2O7/c1-9(7(13)14)3-5(11)17-6(12)4-10(2)8(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRNCUVGZFNHRFPE-UHFFFAOYSA-N
XLogP-0.72
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.72
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 [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid (CID 90106454) is [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid is CN(CC(=O)OC(=O)CN(C)C(=O)O)C(=O)O.
What is the InChIKey of [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid?
The InChIKey is RNCUVGZFNHRFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O7/c1-9(7(13)14)3-5(11)17-6(12)4-10(2)8(15)16/h3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid?
[2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid has a molecular weight of 248.19 g/mol, XLogP of -0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[carboxy(methyl)amino]acetyl]oxy-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 90106454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).