3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

C17H24N2O5S — CID 119165885

IUPAC3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-2-11-25(23,24)19-10-6-9-15(19)16(20)18-14(17(21)22)12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyMPCGZRNIKKOIMV-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.00
Rot. Bonds8

About 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid

3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (PubChem CID 119165885) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
PubChem CID119165885
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
SMILESCCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-2-11-25(23,24)19-10-6-9-15(19)16(20)18-14(17(21)22)12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyMPCGZRNIKKOIMV-UHFFFAOYSA-N
XLogP1.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-butylsulfonylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 18509091
(2R)-N-[(1R)-1-(4-phenylphenyl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 98598919
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(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-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
1-propylsulfonyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 51248071
3-phenyl-2-[[1-(3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71333476
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
N-[1-(5-methylfuran-2-yl)ethyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241405
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenoxy]benzoic acid
CID 54558622

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid (CID 119165885) is 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is CCCS(=O)(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
The InChIKey is MPCGZRNIKKOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-2-11-25(23,24)19-10-6-9-15(19)16(20)18-14(17(21)22)12-13-7-4-3-5-8-13/h3-5,7-8,14-15H,2,6,9-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid?
3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119165885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).