3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid

C31H41FN2O5S2 — CID 59162158

IUPAC3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1cccs1
InChIInChI=1S/C31H41FN2O5S2/c1-5-22-19-24(30-23(14-16-29(36)37)9-6-12-27(30)32)13-15-28(22)41(38,39)34(4)21-25(35)20-33-31(2,3)17-7-10-26-11-8-18-40-26/h6,8-9,11-13,15,18-19,25,33,35H,5,7,10,14,16-17,20-21H2,1-4H3,(H,36,37)/t25-/m1/s1
InChIKeyLYSGFMSHTPIHGM-RUZDIDTESA-N
MW604.81 g/mol
LogP5.51
Rot. Bonds16

About 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid

3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (PubChem CID 59162158) has the molecular formula C31H41FN2O5S2 and a molecular weight of 604.81 g/mol. Its IUPAC name is 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
PubChem CID59162158
Molecular FormulaC31H41FN2O5S2
Molecular Weight604.81 g/mol
Exact Mass604.24
IUPAC Name3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid
SMILESCCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1cccs1
InChIInChI=1S/C31H41FN2O5S2/c1-5-22-19-24(30-23(14-16-29(36)37)9-6-12-27(30)32)13-15-28(22)41(38,39)34(4)21-25(35)20-33-31(2,3)17-7-10-26-11-8-18-40-26/h6,8-9,11-13,15,18-19,25,33,35H,5,7,10,14,16-17,20-21H2,1-4H3,(H,36,37)/t25-/m1/s1
InChIKeyLYSGFMSHTPIHGM-RUZDIDTESA-N
XLogP5.51
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.81
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid (CID 59162158) is 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is CCc1cc(-c2c(F)cccc2CCC(=O)O)ccc1S(=O)(=O)N(C)C[C@H](O)CNC(C)(C)CCCc1cccs1.
What is the InChIKey of 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
The InChIKey is LYSGFMSHTPIHGM-RUZDIDTESA-N. The full InChI is InChI=1S/C31H41FN2O5S2/c1-5-22-19-24(30-23(14-16-29(36)37)9-6-12-27(30)32)13-15-28(22)41(38,39)34(4)21-25(35)20-33-31(2,3)17-7-10-26-11-8-18-40-26/h6,8-9,11-13,15,18-19,25,33,35H,5,7,10,14,16-17,20-21H2,1-4H3,(H,36,37)/t25-/m1/s1.
What are the key properties of 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid?
3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid has a molecular weight of 604.81 g/mol, XLogP of 5.51, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-2-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 59162158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).