2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid

C22H38N2O11S — CID 159399275

IUPAC2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid
SMILESCCCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(C)(=O)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N2O11S/c1-3-5-18(22(30)31)24-20(27)8-7-16(21(28)29)14-17(25)15-35-12-11-34-10-9-23-19(26)6-4-13-36(2,32)33/h16,18H,3-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyWDMZMMMNDNYRHS-UHFFFAOYSA-N
MW538.62 g/mol
LogP-0.23
Rot. Bonds22

About 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid

2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid (PubChem CID 159399275) has the molecular formula C22H38N2O11S and a molecular weight of 538.62 g/mol. Its IUPAC name is 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid
PubChem CID159399275
Molecular FormulaC22H38N2O11S
Molecular Weight538.62 g/mol
Exact Mass538.22
IUPAC Name2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid
SMILESCCCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(C)(=O)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N2O11S/c1-3-5-18(22(30)31)24-20(27)8-7-16(21(28)29)14-17(25)15-35-12-11-34-10-9-23-19(26)6-4-13-36(2,32)33/h16,18H,3-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31)
InChIKeyWDMZMMMNDNYRHS-UHFFFAOYSA-N
XLogP-0.23
TPSA202.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid with MolForge

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Related Compounds

18-[[4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxypropyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 159086941
(2R)-2-[3-(1-carboxypropylamino)-3-oxopropyl]-4-oxo-5-[2-[2-[4-(18-sulfooctadecanoylsulfamoyl)butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 58427365
18-[[4-[2-[2-[(4R)-4-carboxy-7-[(1-carboxy-4-oxopentyl)amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 58427292
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-[(2-ethoxyacetyl)amino]ethoxy]ethoxy]-4-oxopentanoic acid
CID 157415749
18-[[(1S)-1-carboxy-4-[2-[2-[(4R)-4-carboxy-7-[[(1S)-1-carboxy-4-[[(5S)-5-ethyl-7-hydroxy-6-oxoheptyl]amino]-4-oxobutyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147970175
(2R)-2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxo-5-[2-[2-[4-[4-(2H-tetrazol-5-yl)butanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]pentanoic acid
CID 159733719
20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxobutoxy)ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid
CID 88960125
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
18-[[4-[2-[2-[4-carboxy-7-(methylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-18-oxooctadecanoic acid
CID 159492127
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate
CID 161332688
(2R)-2-[3-[2-[2-[[(4R)-4-carboxy-7-[2-[2-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]ethoxy]ethoxy]-6-oxoheptanoyl]amino]ethoxy]ethoxy]-2-oxopropyl]-5-oxohexanoic acid
CID 160569275
(2R)-2-[3-[[(1S)-1-carboxy-4-oxopentyl]amino]-3-oxopropyl]-5-[2-[2-(methylamino)ethoxy]ethoxy]-4-oxopentanoic acid
CID 159320628

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The IUPAC name of 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid (CID 159399275) is 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid.
What is the SMILES notation for 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The canonical SMILES for 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid is CCCC(NC(=O)CCC(CC(=O)COCCOCCNC(=O)CCCS(C)(=O)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
The InChIKey is WDMZMMMNDNYRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O11S/c1-3-5-18(22(30)31)24-20(27)8-7-16(21(28)29)14-17(25)15-35-12-11-34-10-9-23-19(26)6-4-13-36(2,32)33/h16,18H,3-15H2,1-2H3,(H,23,26)(H,24,27)(H,28,29)(H,30,31).
What are the key properties of 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid?
2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid has a molecular weight of 538.62 g/mol, XLogP of -0.23, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-carboxybutylamino)-3-oxopropyl]-5-[2-[2-(4-methylsulfonylbutanoylamino)ethoxy]ethoxy]-4-oxopentanoic acid is sourced from PubChem (CID 159399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).