2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid

C18H26N2O5S — CID 18509091

IUPAC2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-2-3-12-26(24,25)20-11-7-10-16(20)17(21)19-15(18(22)23)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3,(H,19,21)(H,22,23)
InChIKeySBUFDMWEIZZRBQ-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.39
Rot. Bonds9

About 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid

2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 18509091) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID18509091
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
SMILESCCCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H26N2O5S/c1-2-3-12-26(24,25)20-11-7-10-16(20)17(21)19-15(18(22)23)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3,(H,19,21)(H,22,23)
InChIKeySBUFDMWEIZZRBQ-UHFFFAOYSA-N
XLogP1.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119165885
(2R)-2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 119370214
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
N-(2-amino-2-phenylethyl)-1-butylsulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 119527737
(2R)-N-[(1R)-1-(4-phenylphenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 98598919
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 59074077
(2S)-2-[[(2S)-1-[(2S)-2-methyl-3-propanoylsulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3057917
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid (CID 18509091) is 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid is CCCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is SBUFDMWEIZZRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-3-12-26(24,25)20-11-7-10-16(20)17(21)19-15(18(22)23)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,2-3,7,10-13H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid?
2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18509091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).