(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid

C24H26N2O9S2 — CID 155547540

IUPAC(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H26N2O9S2/c1-35-16-7-9-17(10-8-16)37(33,34)26(15-23(27)28)22-12-11-20(18-5-3-4-6-19(18)22)25-21(24(29)30)13-14-36(2,31)32/h3-12,21,25H,13-15H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyYPTPVIDLRWJGJI-NRFANRHFSA-N
MW550.61 g/mol
LogP2.43
Rot. Bonds12

About (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 155547540) has the molecular formula C24H26N2O9S2 and a molecular weight of 550.61 g/mol. Its IUPAC name is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
PubChem CID155547540
Molecular FormulaC24H26N2O9S2
Molecular Weight550.61 g/mol
Exact Mass550.11
IUPAC Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H26N2O9S2/c1-35-16-7-9-17(10-8-16)37(33,34)26(15-23(27)28)22-12-11-20(18-5-3-4-6-19(18)22)25-21(24(29)30)13-14-36(2,31)32/h3-12,21,25H,13-15H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1
InChIKeyYPTPVIDLRWJGJI-NRFANRHFSA-N
XLogP2.43
TPSA167.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[(1-hydroxynaphthalen-2-yl)-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 174785200
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
2-[benzenesulfonyl-[4-[benzenesulfonyl(carboxymethyl)amino]naphthalen-1-yl]amino]acetic acid
CID 122184784
2-[[4-[carboxymethyl-(4-cyanophenyl)sulfonylamino]naphthalen-1-yl]-(4-cyanophenyl)sulfonylamino]acetic acid
CID 122184789
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206
2-[N-(4-methoxyphenyl)sulfonyl-2-(pyridine-4-carbonylamino)anilino]acetic acid
CID 139895047
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
methyl 2-[(4-methoxyphenyl)sulfonyl-[4-[[4-[[4-[3-[[4-[4-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-4-oxobutanoyl]amino]propylamino]-4-oxobutanoyl]amino]phenyl]sulfonylamino]naphthalen-1-yl]amino]acetate
CID 171060780
[4-[butanoyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl] butanoate
CID 23989871
3-[2-[2-[3-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]anilino]-3-oxopropoxy]ethoxy]ethoxy]-N-[4-[(2-amino-2-oxoethyl)-[4-[(2-amino-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]sulfamoyl]phenyl]propanamide
CID 175679074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid (CID 155547540) is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CCS(C)(=O)=O)C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is YPTPVIDLRWJGJI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O9S2/c1-35-16-7-9-17(10-8-16)37(33,34)26(15-23(27)28)22-12-11-20(18-5-3-4-6-19(18)22)25-21(24(29)30)13-14-36(2,31)32/h3-12,21,25H,13-15H2,1-2H3,(H,27,28)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 550.61 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 155547540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).