3-benzamidobutanoic acid

C11H13NO3 — CID 12580047

IUPAC3-benzamidobutanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyUKRUGGNUDYQEGF-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.28
Rot. Bonds4

About 3-benzamidobutanoic acid

3-benzamidobutanoic acid (PubChem CID 12580047) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-benzamidobutanoic acid.

Molecular Properties

Compound Name3-benzamidobutanoic acid
PubChem CID12580047
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-benzamidobutanoic acid
SMILESCC(CC(=O)O)NC(=O)c1ccccc1
InChIInChI=1S/C11H13NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)
InChIKeyUKRUGGNUDYQEGF-UHFFFAOYSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzamidobutanoic acid?
The IUPAC name of 3-benzamidobutanoic acid (CID 12580047) is 3-benzamidobutanoic acid.
What is the SMILES notation for 3-benzamidobutanoic acid?
The canonical SMILES for 3-benzamidobutanoic acid is CC(CC(=O)O)NC(=O)c1ccccc1.
What is the InChIKey of 3-benzamidobutanoic acid?
The InChIKey is UKRUGGNUDYQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-8(7-10(13)14)12-11(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-benzamidobutanoic acid?
3-benzamidobutanoic acid has a molecular weight of 207.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidobutanoic acid is sourced from PubChem (CID 12580047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).