(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid

C19H21NO9S — CID 25138187

IUPAC(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESCCOC(=O)COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C19H21NO9S/c1-2-28-18(23)11-29-14-5-3-13-10-15(6-4-12(13)9-14)30(26,27)20-16(19(24)25)7-8-17(21)22/h3-6,9-10,16,20H,2,7-8,11H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyRPHVNTQBEDVAPK-MRXNPFEDSA-N
MW439.44 g/mol
LogP1.38
Rot. Bonds11

About (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid

(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid (PubChem CID 25138187) has the molecular formula C19H21NO9S and a molecular weight of 439.44 g/mol. Its IUPAC name is (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid
PubChem CID25138187
Molecular FormulaC19H21NO9S
Molecular Weight439.44 g/mol
Exact Mass439.09
IUPAC Name(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid
SMILESCCOC(=O)COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C19H21NO9S/c1-2-28-18(23)11-29-14-5-3-13-10-15(6-4-12(13)9-14)30(26,27)20-16(19(24)25)7-8-17(21)22/h3-6,9-10,16,20H,2,7-8,11H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1
InChIKeyRPHVNTQBEDVAPK-MRXNPFEDSA-N
XLogP1.38
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid (CID 25138187) is (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid is CCOC(=O)COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid?
The InChIKey is RPHVNTQBEDVAPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21NO9S/c1-2-28-18(23)11-29-14-5-3-13-10-15(6-4-12(13)9-14)30(26,27)20-16(19(24)25)7-8-17(21)22/h3-6,9-10,16,20H,2,7-8,11H2,1H3,(H,21,22)(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid?
(2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid has a molecular weight of 439.44 g/mol, XLogP of 1.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(2-ethoxy-2-oxoethoxy)naphthalen-2-yl]sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25138187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).