(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid

C9H13NO4S — CID 12773667

IUPAC(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC(=O)C[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5,7,15H,2-4H2,1H3,(H,13,14)/t5-,7+/m1/s1
InChIKeyUNIWJOMJPSRPMS-VDTYLAMSSA-N
MW231.27 g/mol
LogP-0.19
Rot. Bonds3

About (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 12773667) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID12773667
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1CC(=O)C[C@H]1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5,7,15H,2-4H2,1H3,(H,13,14)/t5-,7+/m1/s1
InChIKeyUNIWJOMJPSRPMS-VDTYLAMSSA-N
XLogP-0.19
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid (CID 12773667) is (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1CC(=O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is UNIWJOMJPSRPMS-VDTYLAMSSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5,7,15H,2-4H2,1H3,(H,13,14)/t5-,7+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12773667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).