3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

C31H39FN2O5S — CID 59162113

IUPAC3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C31H39FN2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37)/t27-/m1/s1
InChIKeyMCPMOYMPONSZMZ-HHHXNRCGSA-N
MW570.73 g/mol
LogP4.88
Rot. Bonds15

About 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid

3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 59162113) has the molecular formula C31H39FN2O5S and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID59162113
Molecular FormulaC31H39FN2O5S
Molecular Weight570.73 g/mol
Exact Mass570.26
IUPAC Name3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1
InChIInChI=1S/C31H39FN2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37)/t27-/m1/s1
InChIKeyMCPMOYMPONSZMZ-HHHXNRCGSA-N
XLogP4.88
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid (CID 59162113) is 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1F)S(=O)(=O)c1cccc(-c2cccc(CCC(=O)O)c2)c1.
What is the InChIKey of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is MCPMOYMPONSZMZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39FN2O5S/c1-31(2,18-8-13-24-10-4-5-15-29(24)32)33-21-27(35)22-34(3)40(38,39)28-14-7-12-26(20-28)25-11-6-9-23(19-25)16-17-30(36)37/h4-7,9-12,14-15,19-20,27,33,35H,8,13,16-18,21-22H2,1-3H3,(H,36,37)/t27-/m1/s1.
What are the key properties of 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid?
3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 570.73 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[(2R)-3-[[5-(2-fluorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 59162113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).