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

C25H23N3O6S — CID 71734104

IUPAC(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O6S/c1-34-19-10-6-16(7-11-19)24(29)27-18-8-12-20(13-9-18)35(32,33)28-23(25(30)31)14-17-15-26-22-5-3-2-4-21(17)22/h2-13,15,23,26,28H,14H2,1H3,(H,27,29)(H,30,31)/t23-/m1/s1
InChIKeyMSXPXCLRTNXLCH-HSZRJFAPSA-N
MW493.54 g/mol
LogP3.40
Rot. Bonds9

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

(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid (PubChem CID 71734104) has the molecular formula C25H23N3O6S and a molecular weight of 493.54 g/mol. Its IUPAC name is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
PubChem CID71734104
Molecular FormulaC25H23N3O6S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)cc1
InChIInChI=1S/C25H23N3O6S/c1-34-19-10-6-16(7-11-19)24(29)27-18-8-12-20(13-9-18)35(32,33)28-23(25(30)31)14-17-15-26-22-5-3-2-4-21(17)22/h2-13,15,23,26,28H,14H2,1H3,(H,27,29)(H,30,31)/t23-/m1/s1
InChIKeyMSXPXCLRTNXLCH-HSZRJFAPSA-N
XLogP3.40
TPSA137.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.40
H-Bond Donors ≤ 54
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-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid (CID 71734104) is (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid is COc1ccc(C(=O)Nc2ccc(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-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
The InChIKey is MSXPXCLRTNXLCH-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H23N3O6S/c1-34-19-10-6-16(7-11-19)24(29)27-18-8-12-20(13-9-18)35(32,33)28-23(25(30)31)14-17-15-26-22-5-3-2-4-21(17)22/h2-13,15,23,26,28H,14H2,1H3,(H,27,29)(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid?
(2R)-3-(1H-indol-3-yl)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid has a molecular weight of 493.54 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 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-methoxybenzoyl)amino]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 71734104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).