(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid

C22H32N2O5S — CID 52982827

IUPAC(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN2CC#CCC2)cc1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c1-2-3-17-30(27,28)23-21(22(25)26)18-19-9-11-20(12-10-19)29-16-8-7-15-24-13-5-4-6-14-24/h9-12,21,23H,2-3,5,7-8,13-18H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyHGEDKZMZZUEETJ-NRFANRHFSA-N
MW436.57 g/mol
LogP2.27
Rot. Bonds14

About (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid (PubChem CID 52982827) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
PubChem CID52982827
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN2CC#CCC2)cc1)C(=O)O
InChIInChI=1S/C22H32N2O5S/c1-2-3-17-30(27,28)23-21(22(25)26)18-19-9-11-20(12-10-19)29-16-8-7-15-24-13-5-4-6-14-24/h9-12,21,23H,2-3,5,7-8,13-18H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyHGEDKZMZZUEETJ-NRFANRHFSA-N
XLogP2.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
CID 10863000
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
CID 54054083
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid (CID 52982827) is (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCN2CC#CCC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid?
The InChIKey is HGEDKZMZZUEETJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-2-3-17-30(27,28)23-21(22(25)26)18-19-9-11-20(12-10-19)29-16-8-7-15-24-13-5-4-6-14-24/h9-12,21,23H,2-3,5,7-8,13-18H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid has a molecular weight of 436.57 g/mol, XLogP of 2.27, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid is sourced from PubChem (CID 52982827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).