2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid

C21H22N2O4 — CID 166251959

IUPAC2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccccc1C(=O)O)C(=O)NCC1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O4/c24-19(20(25)23-13-17-7-3-4-8-18(17)21(26)27)22-12-14-9-10-15-5-1-2-6-16(15)11-14/h1-8,14H,9-13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyOYBOMGDZKKTMJB-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.92
Rot. Bonds5

About 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid

2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid (PubChem CID 166251959) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid
PubChem CID166251959
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid
SMILESO=C(NCc1ccccc1C(=O)O)C(=O)NCC1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O4/c24-19(20(25)23-13-17-7-3-4-8-18(17)21(26)27)22-12-14-9-10-15-5-1-2-6-16(15)11-14/h1-8,14H,9-13H2,(H,22,24)(H,23,25)(H,26,27)
InChIKeyOYBOMGDZKKTMJB-UHFFFAOYSA-N
XLogP1.92
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid (CID 166251959) is 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid is O=C(NCc1ccccc1C(=O)O)C(=O)NCC1CCc2ccccc2C1.
What is the InChIKey of 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid?
The InChIKey is OYBOMGDZKKTMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c24-19(20(25)23-13-17-7-3-4-8-18(17)21(26)27)22-12-14-9-10-15-5-1-2-6-16(15)11-14/h1-8,14H,9-13H2,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid?
2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-2-ylmethylamino)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 166251959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).