(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid

C21H27NO7S — CID 25138186

IUPAC(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
SMILESCCCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C21H27NO7S/c1-2-3-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(27,28)22-19(21(25)26)10-11-20(23)24/h6-9,13-14,19,22H,2-5,10-12H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyJGFNANFHPWZKBK-LJQANCHMSA-N
MW437.51 g/mol
LogP3.40
Rot. Bonds13

About (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid

(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid (PubChem CID 25138186) has the molecular formula C21H27NO7S and a molecular weight of 437.51 g/mol. Its IUPAC name is (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
PubChem CID25138186
Molecular FormulaC21H27NO7S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
SMILESCCCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C21H27NO7S/c1-2-3-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(27,28)22-19(21(25)26)10-11-20(23)24/h6-9,13-14,19,22H,2-5,10-12H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1
InChIKeyJGFNANFHPWZKBK-LJQANCHMSA-N
XLogP3.40
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid (CID 25138186) is (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid is CCCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The InChIKey is JGFNANFHPWZKBK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27NO7S/c1-2-3-4-5-12-29-17-8-6-16-14-18(9-7-15(16)13-17)30(27,28)22-19(21(25)26)10-11-20(23)24/h6-9,13-14,19,22H,2-5,10-12H2,1H3,(H,23,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
(2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid has a molecular weight of 437.51 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-hexoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25138186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).