2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid

C24H23NO7S — CID 54429524

IUPAC2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid
SMILESO=C(O)COc1cccc2c(CCN(CC(=O)O)S(=O)(=O)C=Cc3ccccc3)cccc12
InChIInChI=1S/C24H23NO7S/c26-23(27)16-25(33(30,31)15-13-18-6-2-1-3-7-18)14-12-19-8-4-10-21-20(19)9-5-11-22(21)32-17-24(28)29/h1-11,13,15H,12,14,16-17H2,(H,26,27)(H,28,29)
InChIKeyWGMPBILMAMKWMA-UHFFFAOYSA-N
MW469.52 g/mol
LogP3.23
Rot. Bonds11

About 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid

2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid (PubChem CID 54429524) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid
PubChem CID54429524
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid
SMILESO=C(O)COc1cccc2c(CCN(CC(=O)O)S(=O)(=O)C=Cc3ccccc3)cccc12
InChIInChI=1S/C24H23NO7S/c26-23(27)16-25(33(30,31)15-13-18-6-2-1-3-7-18)14-12-19-8-4-10-21-20(19)9-5-11-22(21)32-17-24(28)29/h1-11,13,15H,12,14,16-17H2,(H,26,27)(H,28,29)
InChIKeyWGMPBILMAMKWMA-UHFFFAOYSA-N
XLogP3.23
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid (CID 54429524) is 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid is O=C(O)COc1cccc2c(CCN(CC(=O)O)S(=O)(=O)C=Cc3ccccc3)cccc12.
What is the InChIKey of 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid?
The InChIKey is WGMPBILMAMKWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S/c26-23(27)16-25(33(30,31)15-13-18-6-2-1-3-7-18)14-12-19-8-4-10-21-20(19)9-5-11-22(21)32-17-24(28)29/h1-11,13,15H,12,14,16-17H2,(H,26,27)(H,28,29).
What are the key properties of 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid?
2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid has a molecular weight of 469.52 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(carboxymethoxy)naphthalen-1-yl]ethyl-(2-phenylethenylsulfonyl)amino]acetic acid is sourced from PubChem (CID 54429524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).