2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid

C24H29FN2O6S — CID 66750767

IUPAC2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(CC(NC(=O)C2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)O)cc1
InChIInChI=1S/C24H29FN2O6S/c1-16(2)33-19-11-9-17(10-12-19)14-21(24(29)30)26-23(28)22-8-3-4-13-27(22)34(31,32)20-7-5-6-18(25)15-20/h5-7,9-12,15-16,21-22H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyNBRZEEZXLRGYSN-UHFFFAOYSA-N
MW492.57 g/mol
LogP2.97
Rot. Bonds9

About 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid

2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (PubChem CID 66750767) has the molecular formula C24H29FN2O6S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
PubChem CID66750767
Molecular FormulaC24H29FN2O6S
Molecular Weight492.57 g/mol
Exact Mass492.17
IUPAC Name2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1ccc(CC(NC(=O)C2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)O)cc1
InChIInChI=1S/C24H29FN2O6S/c1-16(2)33-19-11-9-17(10-12-19)14-21(24(29)30)26-23(28)22-8-3-4-13-27(22)34(31,32)20-7-5-6-18(25)15-20/h5-7,9-12,15-16,21-22H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,29,30)
InChIKeyNBRZEEZXLRGYSN-UHFFFAOYSA-N
XLogP2.97
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
[(2S)-1-(3-fluorophenyl)sulfonylpiperidin-2-yl] N-[(2S)-1-oxo-3-(4-propan-2-yloxyphenyl)-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]carbamate
CID 66751098
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(3-propoxyphenyl)sulfonylpiperidine-2-carboxamide
CID 11532972
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
CID 20793907
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 59074084
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622
dicesium;benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-1-chloropiperidine-2-carboxylate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate;benzyl (2S)-2-[[(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate;benzyl (2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate;bis(dichloromethane);N,N-diethylethanamine;ethanol;3-fluorobenzenesulfonyl chloride;(2S)-1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylic acid;hydride;2-iodopropane;methane;oxido formate
CID 161252591
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid (CID 66750767) is 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1ccc(CC(NC(=O)C2CCCCN2S(=O)(=O)c2cccc(F)c2)C(=O)O)cc1.
What is the InChIKey of 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is NBRZEEZXLRGYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O6S/c1-16(2)33-19-11-9-17(10-12-19)14-21(24(29)30)26-23(28)22-8-3-4-13-27(22)34(31,32)20-7-5-6-18(25)15-20/h5-7,9-12,15-16,21-22H,3-4,8,13-14H2,1-2H3,(H,26,28)(H,29,30).
What are the key properties of 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid?
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 492.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 66750767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).