(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H19NO5S — CID 59436301

IUPAC(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5S/c1-7(14)19-8-5-9(10(15)16)13(6-8)11(17)18-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyCFSDUXLGTSSQCH-IUCAKERBSA-N
MW289.35 g/mol
LogP1.73
Rot. Bonds2

About (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59436301) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID59436301
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)S[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO5S/c1-7(14)19-8-5-9(10(15)16)13(6-8)11(17)18-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9-/m0/s1
InChIKeyCFSDUXLGTSSQCH-IUCAKERBSA-N
XLogP1.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
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)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59436301) is (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(=O)S[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CFSDUXLGTSSQCH-IUCAKERBSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-7(14)19-8-5-9(10(15)16)13(6-8)11(17)18-12(2,3)4/h8-9H,5-6H2,1-4H3,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.35 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59436301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).