(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid

C24H24N2O7S — CID 138911332

IUPAC(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H24N2O7S/c1-33-16-8-10-17(11-9-16)34(31,32)26(15-23(27)28)21-13-12-20(18-5-2-3-6-19(18)21)25-14-4-7-22(25)24(29)30/h2-3,5-6,8-13,22H,4,7,14-15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyXIIZECUWKNXLCU-QFIPXVFZSA-N
MW484.53 g/mol
LogP3.18
Rot. Bonds8

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

(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (PubChem CID 138911332) has the molecular formula C24H24N2O7S and a molecular weight of 484.53 g/mol. Its IUPAC name is (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
PubChem CID138911332
Molecular FormulaC24H24N2O7S
Molecular Weight484.53 g/mol
Exact Mass484.13
IUPAC Name(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1
InChIInChI=1S/C24H24N2O7S/c1-33-16-8-10-17(11-9-16)34(31,32)26(15-23(27)28)21-13-12-20(18-5-2-3-6-19(18)21)25-14-4-7-22(25)24(29)30/h2-3,5-6,8-13,22H,4,7,14-15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyXIIZECUWKNXLCU-QFIPXVFZSA-N
XLogP3.18
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
(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
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
(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 (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid (CID 138911332) is (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N3CCC[C@H]3C(=O)O)c3ccccc23)cc1.
What is the InChIKey of (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is XIIZECUWKNXLCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O7S/c1-33-16-8-10-17(11-9-16)34(31,32)26(15-23(27)28)21-13-12-20(18-5-2-3-6-19(18)21)25-14-4-7-22(25)24(29)30/h2-3,5-6,8-13,22H,4,7,14-15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 484.53 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138911332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).