(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C26H35F3N2O5S2 — CID 67059449

IUPAC(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESC[C@@H](Sc1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C26H35F3N2O5S2/c1-18(24(33)34)37-22-13-20(26(27,28)29)14-23(15-22)38(35,36)31(4)17-21(32)16-30-25(2,3)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,30,32H,8,11-12,16-17H2,1-4H3,(H,33,34)/t18-,21?/m1/s1
InChIKeyFJVHWDMKAHWZRI-ITUIMRKVSA-N
MW576.70 g/mol
LogP4.64
Rot. Bonds14

About (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid

(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 67059449) has the molecular formula C26H35F3N2O5S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID67059449
Molecular FormulaC26H35F3N2O5S2
Molecular Weight576.70 g/mol
Exact Mass576.19
IUPAC Name(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESC[C@@H](Sc1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C26H35F3N2O5S2/c1-18(24(33)34)37-22-13-20(26(27,28)29)14-23(15-22)38(35,36)31(4)17-21(32)16-30-25(2,3)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,30,32H,8,11-12,16-17H2,1-4H3,(H,33,34)/t18-,21?/m1/s1
InChIKeyFJVHWDMKAHWZRI-ITUIMRKVSA-N
XLogP4.64
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)anilino]acetic acid
CID 59162388
3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]propanoic acid
CID 67059127
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
ethyl 3-[5-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]-4-methylthiophen-2-yl]prop-2-enoate
CID 77219297
3-[4-[2-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67058769
(2R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]sulfanyl-methylamino]-3-[(2-methyl-5-phenylpentan-2-yl)amino]propan-2-ol
CID 143905395
4-bromo-3-chloro-N-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-N-methylbenzenesulfonamide
CID 67059592
3-[3-[[3-[[5-(5-fluorothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]propanoic acid
CID 67059435
3-[2-chloro-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]propanoic acid
CID 59162545
4-[3-[[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 59162746
3-[5-fluoro-2-[4-[[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-2-methylphenyl]phenyl]propanoic acid
CID 59162275
4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
CID 70940309

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 67059449) is (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid is C[C@@H](Sc1cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC(O)CNC(C)(C)CCCc2ccccc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is FJVHWDMKAHWZRI-ITUIMRKVSA-N. The full InChI is InChI=1S/C26H35F3N2O5S2/c1-18(24(33)34)37-22-13-20(26(27,28)29)14-23(15-22)38(35,36)31(4)17-21(32)16-30-25(2,3)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,18,21,30,32H,8,11-12,16-17H2,1-4H3,(H,33,34)/t18-,21?/m1/s1.
What are the key properties of (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
(2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 576.70 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 67059449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).