(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C11H16ClNO5S — CID 86595502

IUPAC(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=O)OCCl)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H16ClNO5S/c1-7(5-19-11(17)18-6-12)9(14)13-4-2-3-8(13)10(15)16/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyZVEIHRBPYPASDD-SFYZADRCSA-N
MW309.77 g/mol
LogP1.76
Rot. Bonds5

About (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 86595502) has the molecular formula C11H16ClNO5S and a molecular weight of 309.77 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID86595502
Molecular FormulaC11H16ClNO5S
Molecular Weight309.77 g/mol
Exact Mass309.04
IUPAC Name(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CSC(=O)OCCl)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H16ClNO5S/c1-7(5-19-11(17)18-6-12)9(14)13-4-2-3-8(13)10(15)16/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8+/m1/s1
InChIKeyZVEIHRBPYPASDD-SFYZADRCSA-N
XLogP1.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-(2,2-dimethylpropanoylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 97302026
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-[(2S)-3-(benzenecarbonothioylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12945202
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]diselanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53343050
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[(2S)-3-[[(2R)-2-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-7-methyloctyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 165172970
(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 95198717
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 86595502) is (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CSC(=O)OCCl)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZVEIHRBPYPASDD-SFYZADRCSA-N. The full InChI is InChI=1S/C11H16ClNO5S/c1-7(5-19-11(17)18-6-12)9(14)13-4-2-3-8(13)10(15)16/h7-8H,2-6H2,1H3,(H,15,16)/t7-,8+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 309.77 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-(chloromethoxycarbonylsulfanyl)-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 86595502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).