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

C23H20N2O5S — CID 10599048

IUPAC(2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H20N2O5S/c26-23(27)22(14-16-15-24-21-9-5-4-8-20(16)21)25-31(28,29)19-12-10-18(11-13-19)30-17-6-2-1-3-7-17/h1-13,15,22,24-25H,14H2,(H,26,27)/t22-/m1/s1
InChIKeyJXFQCSDDKGGRKY-JOCHJYFZSA-N
MW436.49 g/mol
LogP3.93
Rot. Bonds8

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

(2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid (PubChem CID 10599048) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid
PubChem CID10599048
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H20N2O5S/c26-23(27)22(14-16-15-24-21-9-5-4-8-20(16)21)25-31(28,29)19-12-10-18(11-13-19)30-17-6-2-1-3-7-17/h1-13,15,22,24-25H,14H2,(H,26,27)/t22-/m1/s1
InChIKeyJXFQCSDDKGGRKY-JOCHJYFZSA-N
XLogP3.93
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Indeglitazar
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N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
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(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
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(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-propan-2-yloxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
CID 71734106
(2R)-3-(1H-indol-3-yl)-2-[[4-[[4-(2-methylpropoxy)benzoyl]amino]phenyl]sulfonylamino]propanoic acid
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(3R)-3-[[(2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfophenyl)propanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-6-phenoxyhexanoic acid
CID 73349808
1H-indol-5-yl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
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(R)-2-(Biphenyl-4-sulfonylamino)-3-(1H-indol-3-yl)-propionic acid
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(R)-3-(1H-Indol-3-yl)-2-(4''-methoxy-biphenyl-4-sulfonylamino)-propionic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid (CID 10599048) is (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid is O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid?
The InChIKey is JXFQCSDDKGGRKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-23(27)22(14-16-15-24-21-9-5-4-8-20(16)21)25-31(28,29)19-12-10-18(11-13-19)30-17-6-2-1-3-7-17/h1-13,15,22,24-25H,14H2,(H,26,27)/t22-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid has a molecular weight of 436.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 10599048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).