(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid

C22H30N2O5S — CID 10863000

IUPAC(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyFRFFSBHFSQTHRE-NRFANRHFSA-N
MW434.56 g/mol
LogP3.20
Rot. Bonds14

About (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 10863000) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID10863000
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)O
InChIInChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyFRFFSBHFSQTHRE-NRFANRHFSA-N
XLogP3.20
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-pyridin-4-ylbutyl (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoate
CID 175666295
(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-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(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
(2S)-2-(butylsulfonylamino)-3-[4-[4-(4,5-didehydro-3,6-dihydro-2H-pyridin-1-yl)butoxy]phenyl]propanoic acid
CID 52982827
methyl 2-(butylsulfonylamino)-3-[4-[2-(1-pyridin-4-ylpiperidin-4-yl)ethoxy]phenyl]propanoate
CID 57139987
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
4-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 62479861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid (CID 10863000) is (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCc2ccncc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is FRFFSBHFSQTHRE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(butylsulfonylamino)-3-[4-(4-pyridin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 434.56 g/mol, XLogP of 3.20, 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-pyridin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10863000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).