3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid

C22H17NO6 — CID 504949

IUPAC3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17NO6/c24-19(22(28)29)12-20(25)23(18-7-3-6-17(11-18)21(26)27)13-14-8-9-15-4-1-2-5-16(15)10-14/h1-11H,12-13H2,(H,26,27)(H,28,29)
InChIKeyHDHNNPYNDUXDHW-UHFFFAOYSA-N
MW391.38 g/mol
LogP3.12
Rot. Bonds7

About 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid

3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid (PubChem CID 504949) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
PubChem CID504949
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C22H17NO6/c24-19(22(28)29)12-20(25)23(18-7-3-6-17(11-18)21(26)27)13-14-8-9-15-4-1-2-5-16(15)10-14/h1-11H,12-13H2,(H,26,27)(H,28,29)
InChIKeyHDHNNPYNDUXDHW-UHFFFAOYSA-N
XLogP3.12
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid (CID 504949) is 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid?
The InChIKey is HDHNNPYNDUXDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO6/c24-19(22(28)29)12-20(25)23(18-7-3-6-17(11-18)21(26)27)13-14-8-9-15-4-1-2-5-16(15)10-14/h1-11H,12-13H2,(H,26,27)(H,28,29).
What are the key properties of 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid?
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid has a molecular weight of 391.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 504949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).