[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate

C26H36F2N2O4S — CID 10371057

IUPAC[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate
SMILESCCCCS(=O)(=O)CCC(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H36F2N2O4S/c1-3-5-10-35(32,33)11-9-26(31)34-25(18-30-17-20-8-6-7-19(4-2)12-20)24(29)15-21-13-22(27)16-23(28)14-21/h6-8,12-14,16,24-25,30H,3-5,9-11,15,17-18,29H2,1-2H3/t24-,25+/m0/s1
InChIKeyMPTKCZOEPHKBOY-LOSJGSFVSA-N
MW510.65 g/mol
LogP3.70
Rot. Bonds15

About [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate (PubChem CID 10371057) has the molecular formula C26H36F2N2O4S and a molecular weight of 510.65 g/mol. Its IUPAC name is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate.

Molecular Properties

Compound Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate
PubChem CID10371057
Molecular FormulaC26H36F2N2O4S
Molecular Weight510.65 g/mol
Exact Mass510.24
IUPAC Name[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate
SMILESCCCCS(=O)(=O)CCC(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C26H36F2N2O4S/c1-3-5-10-35(32,33)11-9-26(31)34-25(18-30-17-20-8-6-7-19(4-2)12-20)24(29)15-21-13-22(27)16-23(28)14-21/h6-8,12-14,16,24-25,30H,3-5,9-11,15,17-18,29H2,1-2H3/t24-,25+/m0/s1
InChIKeyMPTKCZOEPHKBOY-LOSJGSFVSA-N
XLogP3.70
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate?
The IUPAC name of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate (CID 10371057) is [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate.
What is the SMILES notation for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate?
The canonical SMILES for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate is CCCCS(=O)(=O)CCC(=O)O[C@H](CNCc1cccc(CC)c1)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate?
The InChIKey is MPTKCZOEPHKBOY-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H36F2N2O4S/c1-3-5-10-35(32,33)11-9-26(31)34-25(18-30-17-20-8-6-7-19(4-2)12-20)24(29)15-21-13-22(27)16-23(28)14-21/h6-8,12-14,16,24-25,30H,3-5,9-11,15,17-18,29H2,1-2H3/t24-,25+/m0/s1.
What are the key properties of [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate?
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate has a molecular weight of 510.65 g/mol, XLogP of 3.70, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-butylsulfonylpropanoate is sourced from PubChem (CID 10371057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).