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

C20H25NO7S — CID 24755470

IUPAC(2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
SMILESCCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyLIGACKDHLKEZFH-GOSISDBHSA-N
MW423.49 g/mol
LogP3.01
Rot. Bonds12

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

(2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid (PubChem CID 24755470) has the molecular formula C20H25NO7S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
PubChem CID24755470
Molecular FormulaC20H25NO7S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name(2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid
SMILESCCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1
InChIInChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1
InChIKeyLIGACKDHLKEZFH-GOSISDBHSA-N
XLogP3.01
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.01
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-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid (CID 24755470) is (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid is CCCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1.
What is the InChIKey of (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
The InChIKey is LIGACKDHLKEZFH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25NO7S/c1-2-3-4-11-28-16-7-5-15-13-17(8-6-14(15)12-16)29(26,27)21-18(20(24)25)9-10-19(22)23/h5-8,12-13,18,21H,2-4,9-11H2,1H3,(H,22,23)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid?
(2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid has a molecular weight of 423.49 g/mol, XLogP of 3.01, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-pentoxynaphthalen-2-yl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 24755470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).