3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid

C22H21NO7S — CID 139570937

IUPAC3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H21NO7S/c1-30-16-8-10-17(11-9-16)31(28,29)23(14-22(26)27)20-12-6-15(7-13-21(24)25)18-4-2-3-5-19(18)20/h2-6,8-12H,7,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyPYWHLXAIQCJQKR-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.15
Rot. Bonds9

About 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid

3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid (PubChem CID 139570937) has the molecular formula C22H21NO7S and a molecular weight of 443.48 g/mol. Its IUPAC name is 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
PubChem CID139570937
Molecular FormulaC22H21NO7S
Molecular Weight443.48 g/mol
Exact Mass443.10
IUPAC Name3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CCC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C22H21NO7S/c1-30-16-8-10-17(11-9-16)31(28,29)23(14-22(26)27)20-12-6-15(7-13-21(24)25)18-4-2-3-5-19(18)20/h2-6,8-12H,7,13-14H2,1H3,(H,24,25)(H,26,27)
InChIKeyPYWHLXAIQCJQKR-UHFFFAOYSA-N
XLogP3.15
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[Carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 73330369
N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
CID 77461035
Keap1-Nrf2-IN-1
CID 138911332
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]acetic acid
CID 139559795
(2S)-2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
CID 139559930
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylmethyl]naphthalen-1-yl]amino]propanoic acid
CID 139559931
2-[[4-[Carboxymethyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]naphthalen-1-yl]-[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 122184785
2-[[4-[Carboxymethyl-(3-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-(3-methoxyphenyl)sulfonylamino]acetic acid
CID 122184788
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid
CID 155513191
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
CID 155514912
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid
CID 155543066
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 156010121

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid (CID 139570937) is 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(CCC(=O)O)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
The InChIKey is PYWHLXAIQCJQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7S/c1-30-16-8-10-17(11-9-16)31(28,29)23(14-22(26)27)20-12-6-15(7-13-21(24)25)18-4-2-3-5-19(18)20/h2-6,8-12H,7,13-14H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid?
3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid has a molecular weight of 443.48 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 139570937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).