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

C26H22N2O4S — CID 10623748

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-18-6-8-19(9-7-18)10-11-20-12-14-22(15-13-20)33(31,32)28-25(26(29)30)16-21-17-27-24-5-3-2-4-23(21)24/h2-9,12-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyROOYIIGYFULNCM-RUZDIDTESA-N
MW458.54 g/mol
LogP3.85
Rot. Bonds6

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

(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 10623748) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
PubChem CID10623748
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid
SMILESCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C26H22N2O4S/c1-18-6-8-19(9-7-18)10-11-20-12-14-22(15-13-20)33(31,32)28-25(26(29)30)16-21-17-27-24-5-3-2-4-23(21)24/h2-9,12-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1
InChIKeyROOYIIGYFULNCM-RUZDIDTESA-N
XLogP3.85
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

S-3304
CID 10718956
3-(1h-Indol-3-Yl)-2-(4-(4-Phenyl-Piperidin-1-Yl)-Benzenesulfonylamino)-Propionic Acid
CID 444789
Mmi-166
CID 9870100
(R)-2-[4-(4-Bromo-benzoylamino)-benzenesulfonylamino]-3-(1H-indol-3-yl)-propionic acid
CID 9959014
(R)-3-(1H-Indol-3-yl)-2-[4-(4-methoxy-phenylethynyl)-benzenesulfonylamino]-propionic acid
CID 10624346
(2S)-3-(1H-indol-3-yl)-2-[3-(4-phenylphenyl)-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776318
(2S)-3-(1H-indol-3-yl)-2-[(2S,3S)-3-phenyl-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776323
(2S)-3-(1H-indol-3-yl)-2-[(2R,3R)-3-phenyl-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776324
(2S)-3-(1H-indol-3-yl)-2-[(2S,3R)-3-phenyl-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776325
(2S)-3-(1H-indol-3-yl)-2-[(2R,3S)-3-phenyl-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776326
(2S)-3-(1H-indol-3-yl)-2-[(2S,3S)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776327
(2S)-3-(1H-indol-3-yl)-2-[(2R,3R)-3-(4-phenylphenyl)-2-(sulfanylmethyl)butanamido]propanoic acid
CID 24776328

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid (CID 10623748) is (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid is Cc1ccc(C#Cc2ccc(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-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is ROOYIIGYFULNCM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-18-6-8-19(9-7-18)10-11-20-12-14-22(15-13-20)33(31,32)28-25(26(29)30)16-21-17-27-24-5-3-2-4-23(21)24/h2-9,12-15,17,25,27-28H,16H2,1H3,(H,29,30)/t25-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 458.54 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 10623748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).