(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C25H24N2O5S — CID 57395461

IUPAC(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C#N)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyDJEDDHGTONHFQL-XMMPIXPASA-N
MW464.54 g/mol
LogP4.19
Rot. Bonds9

About (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 57395461) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID57395461
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C#N)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1
InChIKeyDJEDDHGTONHFQL-XMMPIXPASA-N
XLogP4.19
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 57395461) is (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3cccc(C#N)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is DJEDDHGTONHFQL-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-17(2)24(25(28)29)27-33(30,31)23-12-8-21(9-13-23)20-6-10-22(11-7-20)32-16-19-5-3-4-18(14-19)15-26/h3-14,17,24,27H,16H2,1-2H3,(H,28,29)/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 464.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57395461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).