4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid

C18H24N2O5 — CID 155719125

IUPAC4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
SMILESCCCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCCC(=O)O
InChIInChI=1S/C18H24N2O5/c1-3-6-14(12-22)20(2)18(25)17-13(11-21)7-4-8-15(17)19-10-5-9-16(23)24/h4,7-8,11-12,14,19H,3,5-6,9-10H2,1-2H3,(H,23,24)
InChIKeyZBKLDXQWYMLWIJ-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.22
Rot. Bonds11

About 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid

4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid (PubChem CID 155719125) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid.

Molecular Properties

Compound Name4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
PubChem CID155719125
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid
SMILESCCCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCCC(=O)O
InChIInChI=1S/C18H24N2O5/c1-3-6-14(12-22)20(2)18(25)17-13(11-21)7-4-8-15(17)19-10-5-9-16(23)24/h4,7-8,11-12,14,19H,3,5-6,9-10H2,1-2H3,(H,23,24)
InChIKeyZBKLDXQWYMLWIJ-UHFFFAOYSA-N
XLogP2.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid?
The IUPAC name of 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid (CID 155719125) is 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid.
What is the SMILES notation for 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid?
The canonical SMILES for 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid is CCCC(C=O)N(C)C(=O)c1c(C=O)cccc1NCCCC(=O)O.
What is the InChIKey of 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid?
The InChIKey is ZBKLDXQWYMLWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-6-14(12-22)20(2)18(25)17-13(11-21)7-4-8-15(17)19-10-5-9-16(23)24/h4,7-8,11-12,14,19H,3,5-6,9-10H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid?
4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid has a molecular weight of 348.40 g/mol, XLogP of 2.22, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-formyl-2-[methyl(1-oxopentan-2-yl)carbamoyl]anilino]butanoic acid is sourced from PubChem (CID 155719125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).