(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate

C22H22N2O5S — CID 87585111

IUPAC(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate
SMILESCC#CCOc1ccc(S(=O)(=O)OC(=O)[C@@H](N)Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-4-13-28-16-9-11-17(12-10-16)30(26,27)29-22(25)20(23)14-19-15(2)24-21-8-6-5-7-18(19)21/h5-12,20,24H,13-14,23H2,1-2H3/t20-/m0/s1
InChIKeyNXKCIEHTMZBMHO-FQEVSTJZSA-N
MW426.49 g/mol
LogP2.68
Rot. Bonds7

About (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate

(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate (PubChem CID 87585111) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate
PubChem CID87585111
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate
SMILESCC#CCOc1ccc(S(=O)(=O)OC(=O)[C@@H](N)Cc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-4-13-28-16-9-11-17(12-10-16)30(26,27)29-22(25)20(23)14-19-15(2)24-21-8-6-5-7-18(19)21/h5-12,20,24H,13-14,23H2,1-2H3/t20-/m0/s1
InChIKeyNXKCIEHTMZBMHO-FQEVSTJZSA-N
XLogP2.68
TPSA111.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate?
The IUPAC name of (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate (CID 87585111) is (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate?
The canonical SMILES for (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate is CC#CCOc1ccc(S(=O)(=O)OC(=O)[C@@H](N)Cc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate?
The InChIKey is NXKCIEHTMZBMHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-4-13-28-16-9-11-17(12-10-16)30(26,27)29-22(25)20(23)14-19-15(2)24-21-8-6-5-7-18(19)21/h5-12,20,24H,13-14,23H2,1-2H3/t20-/m0/s1.
What are the key properties of (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate?
(4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate has a molecular weight of 426.49 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-ynoxyphenyl)sulfonyl (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 87585111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).