4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid

C22H39N3O9 — CID 58766594

IUPAC4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid
SMILESCC(=O)C(C)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
InChIInChI=1S/C22H39N3O9/c1-17(18(2)26)25-21(29)6-5-19(27)23-9-3-11-32-13-15-34-16-14-33-12-4-10-24-20(28)7-8-22(30)31/h17H,3-16H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyZJFPPERERUVDDZ-UHFFFAOYSA-N
MW489.57 g/mol
LogP-0.21
Rot. Bonds22

About 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid

4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid (PubChem CID 58766594) has the molecular formula C22H39N3O9 and a molecular weight of 489.57 g/mol. Its IUPAC name is 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid
PubChem CID58766594
Molecular FormulaC22H39N3O9
Molecular Weight489.57 g/mol
Exact Mass489.27
IUPAC Name4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid
SMILESCC(=O)C(C)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O
InChIInChI=1S/C22H39N3O9/c1-17(18(2)26)25-21(29)6-5-19(27)23-9-3-11-32-13-15-34-16-14-33-12-4-10-24-20(28)7-8-22(30)31/h17H,3-16H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyZJFPPERERUVDDZ-UHFFFAOYSA-N
XLogP-0.21
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid (CID 58766594) is 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid is CC(=O)C(C)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid?
The InChIKey is ZJFPPERERUVDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O9/c1-17(18(2)26)25-21(29)6-5-19(27)23-9-3-11-32-13-15-34-16-14-33-12-4-10-24-20(28)7-8-22(30)31/h17H,3-16H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid?
4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid has a molecular weight of 489.57 g/mol, XLogP of -0.21, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[3-[2-[2-[3-[[4-oxo-4-(3-oxobutan-2-ylamino)butanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]butanoic acid is sourced from PubChem (CID 58766594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).