(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C25H34N2O5S — CID 10322684

IUPAC(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1
InChIKeyIWAXDMYAVCCIQY-DEOSSOPVSA-N
MW474.62 g/mol
LogP3.35
Rot. Bonds13

About (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 10322684) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID10322684
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1
InChIKeyIWAXDMYAVCCIQY-DEOSSOPVSA-N
XLogP3.35
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;hydrochloride
CID 70042858
bis(2-(methylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid);2-(methylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;2-(phenylmethoxysulfinylamino)-3-[4-(6-piperidin-4-ylhexoxy)phenyl]propanoic acid
CID 54237098
methyl (2R)-2-(benzylsulfonylamino)-5-piperidin-4-ylpentanoate
CID 126745967
tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
(2S)-2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146366024
(2S)-2-(benzylsulfonylamino)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 59873661
2-[1-(1H-indol-2-yl)ethenylamino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 163861673
(2S)-2-[(3-bromo-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 146365812
3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-(1-sulfinopentylamino)propanoic acid
CID 59922506
(2R)-2-(butylsulfonylmethyl)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
CID 46705425
(2S)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]-2-[(3-sulfino-3H-indole-2-carbonyl)amino]propanoic acid
CID 163750315
2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-phenyl-N-[1-[4-(4-piperidin-4-ylbutoxy)phenyl]propan-2-yl]propanamide
CID 20663624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 10322684) is (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is IWAXDMYAVCCIQY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34N2O5S/c28-25(29)24(27-33(30,31)19-22-7-2-1-3-8-22)18-21-9-11-23(12-10-21)32-17-5-4-6-20-13-15-26-16-14-20/h1-3,7-12,20,24,26-27H,4-6,13-19H2,(H,28,29)/t24-/m0/s1.
What are the key properties of (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 474.62 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10322684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).