5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

C24H29NO9S — CID 10839336

IUPAC5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO9S/c1-17(26)33-13-11-25(12-14-34-18(2)27)24(30)21(8-10-23(28)29)16-35(31,32)22-9-7-19-5-3-4-6-20(19)15-22/h3-7,9,15,21H,8,10-14,16H2,1-2H3,(H,28,29)
InChIKeyPKVDJSPMUZTZOP-UHFFFAOYSA-N
MW507.56 g/mol
LogP2.05
Rot. Bonds13

About 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid

5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 10839336) has the molecular formula C24H29NO9S and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID10839336
Molecular FormulaC24H29NO9S
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCC(=O)OCCN(CCOC(C)=O)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO9S/c1-17(26)33-13-11-25(12-14-34-18(2)27)24(30)21(8-10-23(28)29)16-35(31,32)22-9-7-19-5-3-4-6-20(19)15-22/h3-7,9,15,21H,8,10-14,16H2,1-2H3,(H,28,29)
InChIKeyPKVDJSPMUZTZOP-UHFFFAOYSA-N
XLogP2.05
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 10839336) is 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is CC(=O)OCCN(CCOC(C)=O)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is PKVDJSPMUZTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9S/c1-17(26)33-13-11-25(12-14-34-18(2)27)24(30)21(8-10-23(28)29)16-35(31,32)22-9-7-19-5-3-4-6-20(19)15-22/h3-7,9,15,21H,8,10-14,16H2,1-2H3,(H,28,29).
What are the key properties of 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid has a molecular weight of 507.56 g/mol, XLogP of 2.05, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-acetyloxyethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 10839336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).