(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid

C22H34N4O5S — CID 122192333

IUPAC(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCN3CCNCC3)cc12)C(=O)O
InChIInChI=1S/C22H34N4O5S/c1-2-3-13-32(29,30)25-21(22(27)28)14-17-16-24-20-6-5-18(15-19(17)20)31-12-4-9-26-10-7-23-8-11-26/h5-6,15-16,21,23-25H,2-4,7-14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyNZEXYSTWCDVLHF-NRFANRHFSA-N
MW466.60 g/mol
LogP1.56
Rot. Bonds13

About (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 122192333) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid
PubChem CID122192333
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCN3CCNCC3)cc12)C(=O)O
InChIInChI=1S/C22H34N4O5S/c1-2-3-13-32(29,30)25-21(22(27)28)14-17-16-24-20-6-5-18(15-19(17)20)31-12-4-9-26-10-7-23-8-11-26/h5-6,15-16,21,23-25H,2-4,7-14H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyNZEXYSTWCDVLHF-NRFANRHFSA-N
XLogP1.56
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid (CID 122192333) is (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1c[nH]c2ccc(OCCCN3CCNCC3)cc12)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid?
The InChIKey is NZEXYSTWCDVLHF-NRFANRHFSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-2-3-13-32(29,30)25-21(22(27)28)14-17-16-24-20-6-5-18(15-19(17)20)31-12-4-9-26-10-7-23-8-11-26/h5-6,15-16,21,23-25H,2-4,7-14H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 466.60 g/mol, XLogP of 1.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[5-(3-piperazin-1-ylpropoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 122192333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).