2-(2-benzoylanilino)-3-hydroxypropanoic acid

C16H15NO4 — CID 70457617

IUPAC2-(2-benzoylanilino)-3-hydroxypropanoic acid
SMILESO=C(c1ccccc1)c1ccccc1NC(CO)C(=O)O
InChIInChI=1S/C16H15NO4/c18-10-14(16(20)21)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,17-18H,10H2,(H,20,21)
InChIKeyCALCWSCUBNZNCL-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.77
Rot. Bonds6

About 2-(2-benzoylanilino)-3-hydroxypropanoic acid

2-(2-benzoylanilino)-3-hydroxypropanoic acid (PubChem CID 70457617) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-(2-benzoylanilino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(2-benzoylanilino)-3-hydroxypropanoic acid
PubChem CID70457617
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-(2-benzoylanilino)-3-hydroxypropanoic acid
SMILESO=C(c1ccccc1)c1ccccc1NC(CO)C(=O)O
InChIInChI=1S/C16H15NO4/c18-10-14(16(20)21)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,17-18H,10H2,(H,20,21)
InChIKeyCALCWSCUBNZNCL-UHFFFAOYSA-N
XLogP1.77
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylanilino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(2-benzoylanilino)-3-hydroxypropanoic acid (CID 70457617) is 2-(2-benzoylanilino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(2-benzoylanilino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(2-benzoylanilino)-3-hydroxypropanoic acid is O=C(c1ccccc1)c1ccccc1NC(CO)C(=O)O.
What is the InChIKey of 2-(2-benzoylanilino)-3-hydroxypropanoic acid?
The InChIKey is CALCWSCUBNZNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-10-14(16(20)21)17-13-9-5-4-8-12(13)15(19)11-6-2-1-3-7-11/h1-9,14,17-18H,10H2,(H,20,21).
What are the key properties of 2-(2-benzoylanilino)-3-hydroxypropanoic acid?
2-(2-benzoylanilino)-3-hydroxypropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylanilino)-3-hydroxypropanoic acid is sourced from PubChem (CID 70457617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).