3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid

C25H35ClN2O5S — CID 59162545

IUPAC3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(CCC(=O)O)c(Cl)c1
InChIInChI=1S/C25H35ClN2O5S/c1-25(2,15-7-10-19-8-5-4-6-9-19)27-17-21(29)18-28(3)34(32,33)22-13-11-20(23(26)16-22)12-14-24(30)31/h4-6,8-9,11,13,16,21,27,29H,7,10,12,14-15,17-18H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyKYYQKIVIYRBBOF-OAQYLSRUSA-N
MW511.08 g/mol
LogP3.73
Rot. Bonds14

About 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid

3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid (PubChem CID 59162545) has the molecular formula C25H35ClN2O5S and a molecular weight of 511.08 g/mol. Its IUPAC name is 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
PubChem CID59162545
Molecular FormulaC25H35ClN2O5S
Molecular Weight511.08 g/mol
Exact Mass510.20
IUPAC Name3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(CCC(=O)O)c(Cl)c1
InChIInChI=1S/C25H35ClN2O5S/c1-25(2,15-7-10-19-8-5-4-6-9-19)27-17-21(29)18-28(3)34(32,33)22-13-11-20(23(26)16-22)12-14-24(30)31/h4-6,8-9,11,13,16,21,27,29H,7,10,12,14-15,17-18H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyKYYQKIVIYRBBOF-OAQYLSRUSA-N
XLogP3.73
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.08
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid (CID 59162545) is 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid is CN(C[C@H](O)CNC(C)(C)CCCc1ccccc1)S(=O)(=O)c1ccc(CCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid?
The InChIKey is KYYQKIVIYRBBOF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35ClN2O5S/c1-25(2,15-7-10-19-8-5-4-6-9-19)27-17-21(29)18-28(3)34(32,33)22-13-11-20(23(26)16-22)12-14-24(30)31/h4-6,8-9,11,13,16,21,27,29H,7,10,12,14-15,17-18H2,1-3H3,(H,30,31)/t21-/m1/s1.
What are the key properties of 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid?
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid has a molecular weight of 511.08 g/mol, XLogP of 3.73, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid is sourced from PubChem (CID 59162545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).