[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

C15H21NO4S — CID 2494547

IUPAC[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C15H21NO4S/c1-4-5-8-16-14(17)10-20-15(18)12-7-6-11(21-3)9-13(12)19-2/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyRRXINUQMKRNCMF-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.49
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 2494547) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID2494547
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCCCCNC(=O)COC(=O)c1ccc(SC)cc1OC
InChIInChI=1S/C15H21NO4S/c1-4-5-8-16-14(17)10-20-15(18)12-7-6-11(21-3)9-13(12)19-2/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyRRXINUQMKRNCMF-UHFFFAOYSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 2494547) is [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is CCCCNC(=O)COC(=O)c1ccc(SC)cc1OC.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is RRXINUQMKRNCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-5-8-16-14(17)10-20-15(18)12-7-6-11(21-3)9-13(12)19-2/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17).
What are the key properties of [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 2494547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).