(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid

C17H19NO6S — CID 54587395

IUPAC(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(=O)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-12(16(21)22)14(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,12+,13+,14+/m1/s1
InChIKeyXKCYVTMXMZFYCR-HYNSBDGHSA-N
MW365.41 g/mol
LogP1.78
Rot. Bonds5

About (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid

(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid (PubChem CID 54587395) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
PubChem CID54587395
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid
SMILESCC(=O)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H](C(=O)O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-12(16(21)22)14(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,12+,13+,14+/m1/s1
InChIKeyXKCYVTMXMZFYCR-HYNSBDGHSA-N
XLogP1.78
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 51.78
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,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid (CID 54587395) is (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid is CC(=O)S[C@H](C)C(=O)N1[C@H](C(=O)O)C[C@H](C(=O)O)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid?
The InChIKey is XKCYVTMXMZFYCR-HYNSBDGHSA-N. The full InChI is InChI=1S/C17H19NO6S/c1-9(25-10(2)19)15(20)18-13(17(23)24)8-12(16(21)22)14(18)11-6-4-3-5-7-11/h3-7,9,12-14H,8H2,1-2H3,(H,21,22)(H,23,24)/t9-,12+,13+,14+/m1/s1.
What are the key properties of (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-[(2R)-2-acetylsulfanylpropanoyl]-5-phenylpyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 54587395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).