3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid

C12H13NO4 — CID 89326240

IUPAC3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid
SMILESO=CCN(Cc1ccccc1)C(=O)CC(=O)O
InChIInChI=1S/C12H13NO4/c14-7-6-13(11(15)8-12(16)17)9-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2,(H,16,17)
InChIKeyIFQBCVOPALQUSR-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.69
Rot. Bonds6

About 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid

3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid (PubChem CID 89326240) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid
PubChem CID89326240
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid
SMILESO=CCN(Cc1ccccc1)C(=O)CC(=O)O
InChIInChI=1S/C12H13NO4/c14-7-6-13(11(15)8-12(16)17)9-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2,(H,16,17)
InChIKeyIFQBCVOPALQUSR-UHFFFAOYSA-N
XLogP0.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid (CID 89326240) is 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid is O=CCN(Cc1ccccc1)C(=O)CC(=O)O.
What is the InChIKey of 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid?
The InChIKey is IFQBCVOPALQUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-7-6-13(11(15)8-12(16)17)9-10-4-2-1-3-5-10/h1-5,7H,6,8-9H2,(H,16,17).
What are the key properties of 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid?
3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-oxoethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 89326240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).