1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate

C13H16N2O5 — CID 57220161

IUPAC1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccccc1
InChIInChI=1S/C13H16N2O5/c1-19-11(16)7-10(14)13(18)20-12(17)8-15-9-5-3-2-4-6-9/h2-6,10,15H,7-8,14H2,1H3/t10-/m0/s1
InChIKeyKCLDJPQBIFAGOB-JTQLQIEISA-N
MW280.28 g/mol
LogP0.06
Rot. Bonds6

About 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate

1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate (PubChem CID 57220161) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Name1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
PubChem CID57220161
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate
SMILESCOC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccccc1
InChIInChI=1S/C13H16N2O5/c1-19-11(16)7-10(14)13(18)20-12(17)8-15-9-5-3-2-4-6-9/h2-6,10,15H,7-8,14H2,1H3/t10-/m0/s1
InChIKeyKCLDJPQBIFAGOB-JTQLQIEISA-N
XLogP0.06
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate?
The IUPAC name of 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate (CID 57220161) is 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate.
What is the SMILES notation for 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate?
The canonical SMILES for 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate is COC(=O)C[C@H](N)C(=O)OC(=O)CNc1ccccc1.
What is the InChIKey of 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate?
The InChIKey is KCLDJPQBIFAGOB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-11(16)7-10(14)13(18)20-12(17)8-15-9-5-3-2-4-6-9/h2-6,10,15H,7-8,14H2,1H3/t10-/m0/s1.
What are the key properties of 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate?
1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate has a molecular weight of 280.28 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-anilinoacetyl) 4-O-methyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 57220161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).