(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

C24H22N2O8S — CID 25138193

IUPAC(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESCOc1cc(C#N)ccc1COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C24H22N2O8S/c1-33-22-10-15(13-25)2-3-18(22)14-34-19-6-4-17-12-20(7-5-16(17)11-19)35(31,32)26-21(24(29)30)8-9-23(27)28/h2-7,10-12,21,26H,8-9,14H2,1H3,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeyMJQWKTMWEYRPAK-OAQYLSRUSA-N
MW498.51 g/mol
LogP2.90
Rot. Bonds11

About (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid (PubChem CID 25138193) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
PubChem CID25138193
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Name(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESCOc1cc(C#N)ccc1COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C24H22N2O8S/c1-33-22-10-15(13-25)2-3-18(22)14-34-19-6-4-17-12-20(7-5-16(17)11-19)35(31,32)26-21(24(29)30)8-9-23(27)28/h2-7,10-12,21,26H,8-9,14H2,1H3,(H,27,28)(H,29,30)/t21-/m1/s1
InChIKeyMJQWKTMWEYRPAK-OAQYLSRUSA-N
XLogP2.90
TPSA163.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid (CID 25138193) is (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid is COc1cc(C#N)ccc1COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The InChIKey is MJQWKTMWEYRPAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-33-22-10-15(13-25)2-3-18(22)14-34-19-6-4-17-12-20(7-5-16(17)11-19)35(31,32)26-21(24(29)30)8-9-23(27)28/h2-7,10-12,21,26H,8-9,14H2,1H3,(H,27,28)(H,29,30)/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid?
(2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid has a molecular weight of 498.51 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(4-cyano-2-methoxyphenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25138193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).