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

C21H20N2O5S — CID 11704287

IUPAC(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-12-28-16-8-10-17(11-9-16)29(26,27)23-20(21(24)25)13-15-14-22-19-7-5-4-6-18(15)19/h4-11,14,20,22-23H,12-13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyXSNFXGZIUUWXFB-HXUWFJFHSA-N
MW412.47 g/mol
LogP2.54
Rot. Bonds8

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

(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11704287) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID11704287
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIInChI=1S/C21H20N2O5S/c1-2-3-12-28-16-8-10-17(11-9-16)29(26,27)23-20(21(24)25)13-15-14-22-19-7-5-4-6-18(15)19/h4-11,14,20,22-23H,12-13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyXSNFXGZIUUWXFB-HXUWFJFHSA-N
XLogP2.54
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid (CID 11704287) is (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is XSNFXGZIUUWXFB-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-3-12-28-16-8-10-17(11-9-16)29(26,27)23-20(21(24)25)13-15-14-22-19-7-5-4-6-18(15)19/h4-11,14,20,22-23H,12-13H2,1H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 412.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11704287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).