(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid

C25H32N2O4S — CID 11510839

IUPAC(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C#N)c2)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C25H32N2O4S/c1-15(2)20-12-21(16(3)4)24(22(13-20)17(5)6)32(30,31)27-23(25(28)29)11-18-8-7-9-19(10-18)14-26/h7-10,12-13,15-17,23,27H,11H2,1-6H3,(H,28,29)/t23-/m0/s1
InChIKeyFEMOSTVRHHIDDH-QHCPKHFHSA-N
MW456.61 g/mol
LogP4.90
Rot. Bonds9

About (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid

(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid (PubChem CID 11510839) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
PubChem CID11510839
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C#N)c2)C(=O)O)c(C(C)C)c1
InChIInChI=1S/C25H32N2O4S/c1-15(2)20-12-21(16(3)4)24(22(13-20)17(5)6)32(30,31)27-23(25(28)29)11-18-8-7-9-19(10-18)14-26/h7-10,12-13,15-17,23,27H,11H2,1-6H3,(H,28,29)/t23-/m0/s1
InChIKeyFEMOSTVRHHIDDH-QHCPKHFHSA-N
XLogP4.90
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyanophenyl)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 10691192
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82140909
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
CID 104934659
3-(2-methyl-3-oxohexyl)benzonitrile
CID 54500073
(2S)-3-(3-cyanophenyl)-2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfonylamino]propanoic acid
CID 54463286
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
CID 166226915
ethyl 4-[(2R)-3-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 165360243
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid (CID 11510839) is (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C#N)c2)C(=O)O)c(C(C)C)c1.
What is the InChIKey of (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?
The InChIKey is FEMOSTVRHHIDDH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-15(2)20-12-21(16(3)4)24(22(13-20)17(5)6)32(30,31)27-23(25(28)29)11-18-8-7-9-19(10-18)14-26/h7-10,12-13,15-17,23,27H,11H2,1-6H3,(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid?
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid has a molecular weight of 456.61 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11510839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).