tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate

C22H34N2O7S — CID 142640117

IUPACtert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate
SMILESCCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)N(OCC)C(C)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7S/c1-7-9-14-23-32(28,29)19(21(27)31-22(4,5)6)15-17-10-12-18(13-11-17)20(26)24(16(3)25)30-8-2/h10-13,19,23H,7-9,14-15H2,1-6H3/t19-/m0/s1
InChIKeySOYFZHHCPOUBIM-IBGZPJMESA-N
MW470.59 g/mol
LogP2.60
Rot. Bonds11

About tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate

tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate (PubChem CID 142640117) has the molecular formula C22H34N2O7S and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate
PubChem CID142640117
Molecular FormulaC22H34N2O7S
Molecular Weight470.59 g/mol
Exact Mass470.21
IUPAC Nametert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate
SMILESCCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)N(OCC)C(C)=O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H34N2O7S/c1-7-9-14-23-32(28,29)19(21(27)31-22(4,5)6)15-17-10-12-18(13-11-17)20(26)24(16(3)25)30-8-2/h10-13,19,23H,7-9,14-15H2,1-6H3/t19-/m0/s1
InChIKeySOYFZHHCPOUBIM-IBGZPJMESA-N
XLogP2.60
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate?
The IUPAC name of tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate (CID 142640117) is tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate is CCCCNS(=O)(=O)[C@@H](Cc1ccc(C(=O)N(OCC)C(C)=O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate?
The InChIKey is SOYFZHHCPOUBIM-IBGZPJMESA-N. The full InChI is InChI=1S/C22H34N2O7S/c1-7-9-14-23-32(28,29)19(21(27)31-22(4,5)6)15-17-10-12-18(13-11-17)20(26)24(16(3)25)30-8-2/h10-13,19,23H,7-9,14-15H2,1-6H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate?
tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate has a molecular weight of 470.59 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-[acetyl(ethoxy)carbamoyl]phenyl]-2-(butylsulfamoyl)propanoate is sourced from PubChem (CID 142640117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).