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

C23H22N2O9S — CID 155543066

IUPAC(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C23H22N2O9S/c1-34-14-6-8-15(9-7-14)35(32,33)25(13-22(28)29)20-11-10-18(16-4-2-3-5-17(16)20)24-19(23(30)31)12-21(26)27/h2-11,19,24H,12-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyNNLIAJAUBRESAW-IBGZPJMESA-N
MW502.50 g/mol
LogP2.47
Rot. Bonds11

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

(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid (PubChem CID 155543066) has the molecular formula C23H22N2O9S and a molecular weight of 502.50 g/mol. Its IUPAC name is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid
PubChem CID155543066
Molecular FormulaC23H22N2O9S
Molecular Weight502.50 g/mol
Exact Mass502.10
IUPAC Name(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C23H22N2O9S/c1-34-14-6-8-15(9-7-14)35(32,33)25(13-22(28)29)20-11-10-18(16-4-2-3-5-17(16)20)24-19(23(30)31)12-21(26)27/h2-11,19,24H,12-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1
InChIKeyNNLIAJAUBRESAW-IBGZPJMESA-N
XLogP2.47
TPSA170.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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
2,2'-(Naphthalene-1,4-Diylbis(((4-Methoxyphenyl)sulfonyl)azanediyl))diacetamide
CID 91885637
Keap1-Nrf2-IN-1
CID 138911332
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
Ethyl 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetate
CID 122194810
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]pentanedioic acid
CID 155513191
2-[[4-[[5-(2-Aminoethylamino)-5-oxopentanoyl]amino]phenyl]sulfonyl-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 155514454
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-phenylpropanoic acid
CID 155514912
2-[(4-Methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 156010121
(3R)-1-[4-[(2-methoxy-4-methylphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 118952781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid (CID 155543066) is (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid?
The InChIKey is NNLIAJAUBRESAW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N2O9S/c1-34-14-6-8-15(9-7-14)35(32,33)25(13-22(28)29)20-11-10-18(16-4-2-3-5-17(16)20)24-19(23(30)31)12-21(26)27/h2-11,19,24H,12-13H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid?
(2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid has a molecular weight of 502.50 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanedioic acid is sourced from PubChem (CID 155543066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).