2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid

C20H18N2O3 — CID 11638560

IUPAC2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid
SMILESNc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIInChI=1S/C20H18N2O3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12H,6,10,21H2,(H,22,23)(H,24,25)
InChIKeyYAFVCQKJCASWOT-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid

2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid (PubChem CID 11638560) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid
PubChem CID11638560
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid
SMILESNc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1
InChIInChI=1S/C20H18N2O3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12H,6,10,21H2,(H,22,23)(H,24,25)
InChIKeyYAFVCQKJCASWOT-UHFFFAOYSA-N
XLogP3.69
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid (CID 11638560) is 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid is Nc1ccc2cc(CCC(=O)Nc3ccccc3C(=O)O)ccc2c1.
What is the InChIKey of 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid?
The InChIKey is YAFVCQKJCASWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)22-18-4-2-1-3-17(18)20(24)25/h1-5,7-9,11-12H,6,10,21H2,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid?
2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-aminonaphthalen-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 11638560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).