(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid

C12H17NO6S — CID 21149852

IUPAC(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7(14)20-5-4-10(15)13-6-8(11(16)17)2-3-9(13)12(18)19/h8-9H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyDOCRUVNONSPWGF-IUCAKERBSA-N
MW303.34 g/mol
LogP0.43
Rot. Bonds5

About (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid

(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid (PubChem CID 21149852) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
PubChem CID21149852
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](C(=O)O)CC[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-7(14)20-5-4-10(15)13-6-8(11(16)17)2-3-9(13)12(18)19/h8-9H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyDOCRUVNONSPWGF-IUCAKERBSA-N
XLogP0.43
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-acetylsulfanylpropanoyl)-4,4-bis(methylsulfanyl)pyrrolidine-2-carboxylic acid
CID 54394061
2-(3-acetylsulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
CID 13388638
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 54469246
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
CID 88746257
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
(4R)-3-(3-acetylsulfanylpropanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 12890003
(2S,5S)-5-(methylcarbamoyl)-1-(4-propan-2-yloxybutanoyl)piperidine-2-carboxylic acid
CID 167806234
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083841
1-(3-acetylsulfanylpropanoyl)-5,6-dimethoxy-2,3-dihydroindole-2-carboxylic acid
CID 23313834

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid?
The IUPAC name of (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid (CID 21149852) is (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid.
What is the SMILES notation for (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid?
The canonical SMILES for (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid is CC(=O)SCCC(=O)N1C[C@@H](C(=O)O)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid?
The InChIKey is DOCRUVNONSPWGF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-7(14)20-5-4-10(15)13-6-8(11(16)17)2-3-9(13)12(18)19/h8-9H,2-6H2,1H3,(H,16,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid?
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid is sourced from PubChem (CID 21149852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).