butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate

C18H26N2O5 — CID 541920

IUPACbutyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)16(11-14-6-8-15(22)9-7-14)20-17(23)12(2)19-13(3)21/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyFOEHRUUKKUQROD-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.29
Rot. Bonds9

About butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate

butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 541920) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID541920
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebutyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(C)=O
InChIInChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)16(11-14-6-8-15(22)9-7-14)20-17(23)12(2)19-13(3)21/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyFOEHRUUKKUQROD-UHFFFAOYSA-N
XLogP1.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 541920) is butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate is CCCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(C)=O.
What is the InChIKey of butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is FOEHRUUKKUQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-5-10-25-18(24)16(11-14-6-8-15(22)9-7-14)20-17(23)12(2)19-13(3)21/h6-9,12,16,22H,4-5,10-11H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate?
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 541920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).