2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid

C23H25FN2O5S — CID 142781520

IUPAC2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(N)(C#Cc3cccc(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-21-7-5-18(6-8-21)19-10-13-26(14-11-19)32(29,30)16-23(25,22(27)28)12-9-17-3-2-4-20(24)15-17/h2-8,15,19H,10-11,13-14,16,25H2,1H3,(H,27,28)
InChIKeyGZVQOMRVCLJQGG-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.18
Rot. Bonds6

About 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid

2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid (PubChem CID 142781520) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid.

Molecular Properties

Compound Name2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid
PubChem CID142781520
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid
SMILESCOc1ccc(C2CCN(S(=O)(=O)CC(N)(C#Cc3cccc(F)c3)C(=O)O)CC2)cc1
InChIInChI=1S/C23H25FN2O5S/c1-31-21-7-5-18(6-8-21)19-10-13-26(14-11-19)32(29,30)16-23(25,22(27)28)12-9-17-3-2-4-20(24)15-17/h2-8,15,19H,10-11,13-14,16,25H2,1H3,(H,27,28)
InChIKeyGZVQOMRVCLJQGG-UHFFFAOYSA-N
XLogP2.18
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylmethanesulfonylamino-3-[4-(4-piperidin-4-yl-butoxy)-phenyl]-propionic acid
CID 10322684
(4'-Methoxy-biphenyl-4-sulfonylamino)-piperidin-4-yl-acetic acid
CID 11811551
(S)-2-(2-Phenyl-ethanesulfonylamino)-3-[4-(4-piperidin-4-yl-butoxy)-phenyl]-propionic acid
CID 10254942
2-[[4-(4-Methoxyphenyl)phenyl]sulfonylamino]-6-(4-methylsulfonylpiperazin-1-yl)hex-4-ynoic acid
CID 10840059
N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
CID 11503550
N-[4-(3-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
CID 11576219
N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]-N-hydroxyformamide
CID 11641161
[4-(3-Fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
CID 67298062
[4-(2-Fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
CID 67298066
[4-(4-Fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]carbamic acid
CID 67298241
N-[4-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine
CID 87345223
N-[4-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbut-3-yn-2-yl]hydroxylamine
CID 87345265

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid?
The IUPAC name of 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid (CID 142781520) is 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid.
What is the SMILES notation for 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid?
The canonical SMILES for 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid is COc1ccc(C2CCN(S(=O)(=O)CC(N)(C#Cc3cccc(F)c3)C(=O)O)CC2)cc1.
What is the InChIKey of 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid?
The InChIKey is GZVQOMRVCLJQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-31-21-7-5-18(6-8-21)19-10-13-26(14-11-19)32(29,30)16-23(25,22(27)28)12-9-17-3-2-4-20(24)15-17/h2-8,15,19H,10-11,13-14,16,25H2,1H3,(H,27,28).
What are the key properties of 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid?
2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid has a molecular weight of 460.53 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-fluorophenyl)-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]but-3-ynoic acid is sourced from PubChem (CID 142781520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).