2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid

C24H31NO7S — CID 10790794

IUPAC2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid
SMILESCCCCCN(CC(=O)O)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H31NO7S/c1-3-4-7-14-25(16-22(26)27)24(29)20(11-13-23(28)32-2)17-33(30,31)21-12-10-18-8-5-6-9-19(18)15-21/h5-6,8-10,12,15,20H,3-4,7,11,13-14,16-17H2,1-2H3,(H,26,27)
InChIKeyMZPOVBXDZUXWPA-UHFFFAOYSA-N
MW477.58 g/mol
LogP3.29
Rot. Bonds13

About 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid

2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid (PubChem CID 10790794) has the molecular formula C24H31NO7S and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid
PubChem CID10790794
Molecular FormulaC24H31NO7S
Molecular Weight477.58 g/mol
Exact Mass477.18
IUPAC Name2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid
SMILESCCCCCN(CC(=O)O)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H31NO7S/c1-3-4-7-14-25(16-22(26)27)24(29)20(11-13-23(28)32-2)17-33(30,31)21-12-10-18-8-5-6-9-19(18)15-21/h5-6,8-10,12,15,20H,3-4,7,11,13-14,16-17H2,1-2H3,(H,26,27)
InChIKeyMZPOVBXDZUXWPA-UHFFFAOYSA-N
XLogP3.29
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid?
The IUPAC name of 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid (CID 10790794) is 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid.
What is the SMILES notation for 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid?
The canonical SMILES for 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid is CCCCCN(CC(=O)O)C(=O)C(CCC(=O)OC)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid?
The InChIKey is MZPOVBXDZUXWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7S/c1-3-4-7-14-25(16-22(26)27)24(29)20(11-13-23(28)32-2)17-33(30,31)21-12-10-18-8-5-6-9-19(18)15-21/h5-6,8-10,12,15,20H,3-4,7,11,13-14,16-17H2,1-2H3,(H,26,27).
What are the key properties of 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid?
2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-2-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoyl]-pentylamino]acetic acid is sourced from PubChem (CID 10790794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).