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

C24H21N3O5S — CID 10576058

IUPAC(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H21N3O5S/c28-23(16-6-2-1-3-7-16)26-18-10-12-19(13-11-18)33(31,32)27-22(24(29)30)14-17-15-25-21-9-5-4-8-20(17)21/h1-13,15,22,25,27H,14H2,(H,26,28)(H,29,30)/t22-/m1/s1
InChIKeyIQJYLIPOZQSCPF-JOCHJYFZSA-N
MW463.52 g/mol
LogP3.39
Rot. Bonds8

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

(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 10576058) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID10576058
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H21N3O5S/c28-23(16-6-2-1-3-7-16)26-18-10-12-19(13-11-18)33(31,32)27-22(24(29)30)14-17-15-25-21-9-5-4-8-20(17)21/h1-13,15,22,25,27H,14H2,(H,26,28)(H,29,30)/t22-/m1/s1
InChIKeyIQJYLIPOZQSCPF-JOCHJYFZSA-N
XLogP3.39
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 10576058) is (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IQJYLIPOZQSCPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21N3O5S/c28-23(16-6-2-1-3-7-16)26-18-10-12-19(13-11-18)33(31,32)27-22(24(29)30)14-17-15-25-21-9-5-4-8-20(17)21/h1-13,15,22,25,27H,14H2,(H,26,28)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 463.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-benzamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10576058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).