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

C24H29NO9S — CID 11799762

IUPAC5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO9S/c1-3-33-22(28)14-25(15-23(29)34-4-2)24(30)19(10-12-21(26)27)16-35(31,32)20-11-9-17-7-5-6-8-18(17)13-20/h5-9,11,13,19H,3-4,10,12,14-16H2,1-2H3,(H,26,27)
InChIKeyPYVQEGGXZRSSPC-UHFFFAOYSA-N
MW507.56 g/mol
LogP2.05
Rot. Bonds13

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

5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (PubChem CID 11799762) has the molecular formula C24H29NO9S and a molecular weight of 507.56 g/mol. Its IUPAC name is 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
PubChem CID11799762
Molecular FormulaC24H29NO9S
Molecular Weight507.56 g/mol
Exact Mass507.16
IUPAC Name5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
SMILESCCOC(=O)CN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H29NO9S/c1-3-33-22(28)14-25(15-23(29)34-4-2)24(30)19(10-12-21(26)27)16-35(31,32)20-11-9-17-7-5-6-8-18(17)13-20/h5-9,11,13,19H,3-4,10,12,14-16H2,1-2H3,(H,26,27)
InChIKeyPYVQEGGXZRSSPC-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

Analyze 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 12849507
Ksg 504
CID 74030547
CCK-A receptor inhibitor 1
CID 9956704
4-N-(3-Methoxypropyl)-N-pentylcarbamoyl-5-(2-naphthylsulfonyl)pentanoic acid
CID 132011
5-(Dipentylamino)-5-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)pentanoic acid
CID 44210277
methyl (2S)-1-[3-[2-[3-(4-methylphenyl)sulfonylprop-1-ynyl]phenyl]prop-2-ynyl]-5-oxopyrrolidine-2-carboxylate
CID 102052907
(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid
CID 132012
(2S)-2-Amino-5-(diaminomethylideneamino)pentanoic acid;(4R)-5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
CID 6918209
4-[N,N-bis(2-cyclohexylethyl)carbamoyl]-5-(2-naphthylsulfonyl)pentanoic acid
CID 10506987
5-(2-naphthylsulfonyl)-4-(N-pentyl-N-piperidinocarbonylmethylcarbamoyl)pentanoic acid
CID 10530264
benzyl 4-(N-ethoxycarbonylmethyl-N-pentylcarbamoyl)-5-(2-naphthylsulfonyl)pentanoate
CID 10531324
4-[(3,4-Dimethylphenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 10550959

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The IUPAC name of 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid (CID 11799762) is 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is CCOC(=O)CN(CC(=O)OCC)C(=O)C(CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
The InChIKey is PYVQEGGXZRSSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO9S/c1-3-33-22(28)14-25(15-23(29)34-4-2)24(30)19(10-12-21(26)27)16-35(31,32)20-11-9-17-7-5-6-8-18(17)13-20/h5-9,11,13,19H,3-4,10,12,14-16H2,1-2H3,(H,26,27).
What are the key properties of 5-[bis(2-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid?
5-[bis(2-ethoxy-2-oxoethyl)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-ethoxy-2-oxoethyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid is sourced from PubChem (CID 11799762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).