(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

C26H27NO6S — CID 11576629

IUPAC(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)c1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIInChI=1S/C26H27NO6S/c1-17(2)25(26(29)30)27-34(31,32)24-13-11-21(12-14-24)20-9-7-19(8-10-20)16-33-23-6-4-5-22(15-23)18(3)28/h4-15,17,25,27H,16H2,1-3H3,(H,29,30)/t25-/m1/s1
InChIKeyZJCGJWXARIQSTN-RUZDIDTESA-N
MW481.57 g/mol
LogP4.52
Rot. Bonds10

About (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid

(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 11576629) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
PubChem CID11576629
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(=O)c1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1
InChIInChI=1S/C26H27NO6S/c1-17(2)25(26(29)30)27-34(31,32)24-13-11-21(12-14-24)20-9-7-19(8-10-20)16-33-23-6-4-5-22(15-23)18(3)28/h4-15,17,25,27H,16H2,1-3H3,(H,29,30)/t25-/m1/s1
InChIKeyZJCGJWXARIQSTN-RUZDIDTESA-N
XLogP4.52
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.52
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-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid (CID 11576629) is (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is CC(=O)c1cccc(OCc2ccc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)cc2)c1.
What is the InChIKey of (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is ZJCGJWXARIQSTN-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27NO6S/c1-17(2)25(26(29)30)27-34(31,32)24-13-11-21(12-14-24)20-9-7-19(8-10-20)16-33-23-6-4-5-22(15-23)18(3)28/h4-15,17,25,27H,16H2,1-3H3,(H,29,30)/t25-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid?
(2R)-2-[[4-[4-[(3-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 481.57 g/mol, XLogP of 4.52, 10 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-acetylphenoxy)methyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 11576629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).