(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid

C24H22N2O6S — CID 71734198

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O6S/c1-31-17-6-8-18(9-7-17)32-19-10-12-20(13-11-19)33(29,30)26-23(24(27)28)14-16-15-25-22-5-3-2-4-21(16)22/h2-13,15,23,25-26H,14H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyYYUVVXFBDREZPQ-HSZRJFAPSA-N
MW466.52 g/mol
LogP3.94
Rot. Bonds9

About (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid (PubChem CID 71734198) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
PubChem CID71734198
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C24H22N2O6S/c1-31-17-6-8-18(9-7-17)32-19-10-12-20(13-11-19)33(29,30)26-23(24(27)28)14-16-15-25-22-5-3-2-4-21(16)22/h2-13,15,23,25-26H,14H2,1H3,(H,27,28)/t23-/m1/s1
InChIKeyYYUVVXFBDREZPQ-HSZRJFAPSA-N
XLogP3.94
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid (CID 71734198) is (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid is COc1ccc(Oc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid?
The InChIKey is YYUVVXFBDREZPQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-31-17-6-8-18(9-7-17)32-19-10-12-20(13-11-19)33(29,30)26-23(24(27)28)14-16-15-25-22-5-3-2-4-21(16)22/h2-13,15,23,25-26H,14H2,1H3,(H,27,28)/t23-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid has a molecular weight of 466.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71734198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).