4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid

C18H33NO5 — CID 88997868

IUPAC4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid
SMILESCC(C)CC(C)(C(=O)OCCCNC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C18H33NO5/c1-13(2)12-18(6,17(3,4)5)16(23)24-11-7-10-19-14(20)8-9-15(21)22/h13H,7-12H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyKCUPWUAQJCWOOY-UHFFFAOYSA-N
MW343.46 g/mol
LogP3.00
Rot. Bonds10

About 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid

4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid (PubChem CID 88997868) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid
PubChem CID88997868
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid
SMILESCC(C)CC(C)(C(=O)OCCCNC(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C18H33NO5/c1-13(2)12-18(6,17(3,4)5)16(23)24-11-7-10-19-14(20)8-9-15(21)22/h13H,7-12H2,1-6H3,(H,19,20)(H,21,22)
InChIKeyKCUPWUAQJCWOOY-UHFFFAOYSA-N
XLogP3.00
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid (CID 88997868) is 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid is CC(C)CC(C)(C(=O)OCCCNC(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid?
The InChIKey is KCUPWUAQJCWOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5/c1-13(2)12-18(6,17(3,4)5)16(23)24-11-7-10-19-14(20)8-9-15(21)22/h13H,7-12H2,1-6H3,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid?
4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid has a molecular weight of 343.46 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-tert-butyl-2,4-dimethylpentanoyl)oxypropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 88997868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).