(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid

C22H20N2O4S2 — CID 11797382

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-6-8-15(9-7-14)20-10-11-21(29-20)30(27,28)24-19(22(25)26)12-16-13-23-18-5-3-2-4-17(16)18/h2-11,13,19,23-24H,12H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyISNHZTGWQYYHNX-LJQANCHMSA-N
MW440.55 g/mol
LogP4.18
Rot. Bonds7

About (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid

(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid (PubChem CID 11797382) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
PubChem CID11797382
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid
SMILESCc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-6-8-15(9-7-14)20-10-11-21(29-20)30(27,28)24-19(22(25)26)12-16-13-23-18-5-3-2-4-17(16)18/h2-11,13,19,23-24H,12H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyISNHZTGWQYYHNX-LJQANCHMSA-N
XLogP4.18
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid (CID 11797382) is (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid is Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1.
What is the InChIKey of (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
The InChIKey is ISNHZTGWQYYHNX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14-6-8-15(9-7-14)20-10-11-21(29-20)30(27,28)24-19(22(25)26)12-16-13-23-18-5-3-2-4-17(16)18/h2-11,13,19,23-24H,12H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid has a molecular weight of 440.55 g/mol, XLogP of 4.18, 7 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-[[5-(4-methylphenyl)thiophen-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11797382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).