[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate

C27H29NO4S — CID 6455300

IUPAC[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate
SMILESCOc1ccc(CCC(C)NCC(=O)c2ccc(OC(=O)c3ccccc3)c(SC)c2)cc1
InChIInChI=1S/C27H29NO4S/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21/h4-8,11-17,19,28H,9-10,18H2,1-3H3
InChIKeyCDAHGMWZPIRCKK-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.43
Rot. Bonds11

About [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate

[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate (PubChem CID 6455300) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate
PubChem CID6455300
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate
SMILESCOc1ccc(CCC(C)NCC(=O)c2ccc(OC(=O)c3ccccc3)c(SC)c2)cc1
InChIInChI=1S/C27H29NO4S/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21/h4-8,11-17,19,28H,9-10,18H2,1-3H3
InChIKeyCDAHGMWZPIRCKK-UHFFFAOYSA-N
XLogP5.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate?
The IUPAC name of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate (CID 6455300) is [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate.
What is the SMILES notation for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate?
The canonical SMILES for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate is COc1ccc(CCC(C)NCC(=O)c2ccc(OC(=O)c3ccccc3)c(SC)c2)cc1.
What is the InChIKey of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate?
The InChIKey is CDAHGMWZPIRCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-19(9-10-20-11-14-23(31-2)15-12-20)28-18-24(29)22-13-16-25(26(17-22)33-3)32-27(30)21-7-5-4-6-8-21/h4-8,11-17,19,28H,9-10,18H2,1-3H3.
What are the key properties of [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate?
[4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate has a molecular weight of 463.60 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]acetyl]-2-methylsulfanylphenyl] benzoate is sourced from PubChem (CID 6455300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).