(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid

C13H22N2O4S — CID 14181479

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19/h10-11H,2-8,14H2,1H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyIPWKGAOOOSSHQA-DTIOYNMSSA-N
MW302.40 g/mol
LogP0.70
Rot. Bonds7

About (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14181479) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14181479
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H22N2O4S/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19/h10-11H,2-8,14H2,1H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyIPWKGAOOOSSHQA-DTIOYNMSSA-N
XLogP0.70
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid (CID 14181479) is (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SCC(CCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IPWKGAOOOSSHQA-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(16)20-8-10(4-2-6-14)12(17)15-7-3-5-11(15)13(18)19/h10-11H,2-8,14H2,1H3,(H,18,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.40 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14181479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).