1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid

C14H26N2O7S2 — CID 154526033

IUPAC1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H26N2O7S2/c1-3-4-9-25(22,23)15-11(7-10-24(2,20)21)13(17)16-8-5-6-12(16)14(18)19/h11-12,15H,3-10H2,1-2H3,(H,18,19)
InChIKeyPLLLHRHKNOJLFP-UHFFFAOYSA-N
MW398.50 g/mol
LogP-0.42
Rot. Bonds10

About 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid

1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 154526033) has the molecular formula C14H26N2O7S2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID154526033
Molecular FormulaC14H26N2O7S2
Molecular Weight398.50 g/mol
Exact Mass398.12
IUPAC Name1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C14H26N2O7S2/c1-3-4-9-25(22,23)15-11(7-10-24(2,20)21)13(17)16-8-5-6-12(16)14(18)19/h11-12,15H,3-10H2,1-2H3,(H,18,19)
InChIKeyPLLLHRHKNOJLFP-UHFFFAOYSA-N
XLogP-0.42
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
(2S)-1-[(2S)-1-[(2S)-5-amino-2-(ethylsulfonylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70427503
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2S)-1-[(2S)-3-hydroxy-2-(octadecanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 10096195
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
hydroperoxymethane;methane;(2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylic acid;methyl (2S)-1-[2-(methylamino)pentanoyl]pyrrolidine-2-carboxylate
CID 162101166
(2S)-1-(hexan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 55050550
(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 86700986
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid (CID 154526033) is 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid is CCCCS(=O)(=O)NC(CCS(C)(=O)=O)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PLLLHRHKNOJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O7S2/c1-3-4-9-25(22,23)15-11(7-10-24(2,20)21)13(17)16-8-5-6-12(16)14(18)19/h11-12,15H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid?
1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of -0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylsulfonylamino)-4-methylsulfonylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154526033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).