(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid

C12H17NO6S — CID 57148060

IUPAC(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-6(5-20-7(2)14)10(15)13-4-8(11(16)17)3-9(13)12(18)19/h6,8-9H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t6-,8-,9+/m1/s1
InChIKeySOZYKOLRBNJXLJ-VDAHYXPESA-N
MW303.34 g/mol
LogP0.29
Rot. Bonds5

About (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid

(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 57148060) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID57148060
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@H](C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-6(5-20-7(2)14)10(15)13-4-8(11(16)17)3-9(13)12(18)19/h6,8-9H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t6-,8-,9+/m1/s1
InChIKeySOZYKOLRBNJXLJ-VDAHYXPESA-N
XLogP0.29
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 ≤ 50.29
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,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid (CID 57148060) is (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1C[C@H](C(=O)O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is SOZYKOLRBNJXLJ-VDAHYXPESA-N. The full InChI is InChI=1S/C12H17NO6S/c1-6(5-20-7(2)14)10(15)13-4-8(11(16)17)3-9(13)12(18)19/h6,8-9H,3-5H2,1-2H3,(H,16,17)(H,18,19)/t6-,8-,9+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 57148060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).