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

C12H19NO5S — CID 141072320

IUPAC(2R,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-DTWKUNHWSA-N
MW289.35 g/mol
LogP1.73
Rot. Bonds2

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

(2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 141072320) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID141072320
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name(2R,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-DTWKUNHWSA-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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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
CID 689016
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14036331
1-((2S)-2-Methyl-3-(methylthio)-1-oxopropyl)-L-proline
CID 132883
(2S,4S)-4-methylsulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036330
(4S)-1-Boc-4-(methylsulfonyl)-L-proline
CID 72208249
(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036343
(2S)-1-(2-acetylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 44378615
1-(3-(Acetylthio)-2-methylpropanyl)-l-proline
CID 12763949
L-Proline, 1-(2-methyl-3-(methylthio)-1-oxopropyl)-, (S)-
CID 21355178

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 141072320) is (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,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 (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CFSDUXLGTSSQCH-DTWKUNHWSA-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 (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,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 (2R,4S)-4-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141072320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).