4-(benzylamino)-4-oxobutanoic acid

C11H13NO3 — CID 693076

IUPAC4-(benzylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKeyGFVMZKFJMYHDNM-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.17
Rot. Bonds5

About 4-(benzylamino)-4-oxobutanoic acid

4-(benzylamino)-4-oxobutanoic acid (PubChem CID 693076) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-(benzylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(benzylamino)-4-oxobutanoic acid
PubChem CID693076
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-(benzylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccccc1
InChIInChI=1S/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKeyGFVMZKFJMYHDNM-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(benzylamino)-4-oxobutanoic acid (CID 693076) is 4-(benzylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(benzylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(benzylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-4-oxobutanoic acid?
The InChIKey is GFVMZKFJMYHDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15).
What are the key properties of 4-(benzylamino)-4-oxobutanoic acid?
4-(benzylamino)-4-oxobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-4-oxobutanoic acid is sourced from PubChem (CID 693076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).