(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid

C29H34N2O5S — CID 69135283

IUPAC(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)N1CCC(c2ccc(/C=C/c3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H34N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h5-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/b6-5+/t28-/m0/s1
InChIKeyJYUKKADZHFOTOK-GFPUREGVSA-N
MW522.67 g/mol
LogP5.29
Rot. Bonds10

About (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid

(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid (PubChem CID 69135283) has the molecular formula C29H34N2O5S and a molecular weight of 522.67 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
PubChem CID69135283
Molecular FormulaC29H34N2O5S
Molecular Weight522.67 g/mol
Exact Mass522.22
IUPAC Name(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
SMILESCCC[C@H](NS(=O)(=O)N1CCC(c2ccc(/C=C/c3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C29H34N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h5-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/b6-5+/t28-/m0/s1
InChIKeyJYUKKADZHFOTOK-GFPUREGVSA-N
XLogP5.29
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[4-[2-(6-methoxynaphthalen-2-yl)ethynyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid
CID 24757540
2-[(4-methylpiperidin-1-yl)sulfonylamino]pentanoic acid
CID 43631191
2-[(2,4-dimethoxyphenyl)sulfonylamino]pentanoic acid
CID 43631181
3-[4-(4-methoxyphenyl)piperidin-1-yl]-3-oxopropanoic acid
CID 110480149
N-hydroxy-2-[[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylmethyl]non-3-ynamide
CID 87345400
2-[[4-[4-(4-methoxyphenyl)piperidin-1-yl]sulfonylbenzoyl]amino]acetic acid
CID 171349451
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
4-(4-hydroxyphenyl)-N-propan-2-ylpiperidine-1-sulfonamide
CID 115969735
3-(4-methoxyphenyl)-1-(2,3,4,5,6-pentamethylphenyl)sulfonylpyrrolidine
CID 121084286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid (CID 69135283) is (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid is CCC[C@H](NS(=O)(=O)N1CCC(c2ccc(/C=C/c3ccc4cc(OC)ccc4c3)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
The InChIKey is JYUKKADZHFOTOK-GFPUREGVSA-N. The full InChI is InChI=1S/C29H34N2O5S/c1-3-4-28(29(32)33)30-37(34,35)31-17-15-24(16-18-31)23-10-7-21(8-11-23)5-6-22-9-12-26-20-27(36-2)14-13-25(26)19-22/h5-14,19-20,24,28,30H,3-4,15-18H2,1-2H3,(H,32,33)/b6-5+/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid?
(2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid has a molecular weight of 522.67 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]phenyl]piperidin-1-yl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 69135283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).