(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde

C8H14N2O2S — CID 91805849

IUPAC(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde
SMILESN[C@@H](CS)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C8H14N2O2S/c9-7(5-13)8(12)10-3-1-2-6(10)4-11/h4,6-7,13H,1-3,5,9H2/t6-,7-/m0/s1
InChIKeyBJUBOYUWKUJTPI-BQBZGAKWSA-N
MW202.28 g/mol
LogP-0.57
Rot. Bonds3

About (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde

(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde (PubChem CID 91805849) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde
PubChem CID91805849
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde
SMILESN[C@@H](CS)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C8H14N2O2S/c9-7(5-13)8(12)10-3-1-2-6(10)4-11/h4,6-7,13H,1-3,5,9H2/t6-,7-/m0/s1
InChIKeyBJUBOYUWKUJTPI-BQBZGAKWSA-N
XLogP-0.57
TPSA63.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde (CID 91805849) is (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde is N[C@@H](CS)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is BJUBOYUWKUJTPI-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O2S/c9-7(5-13)8(12)10-3-1-2-6(10)4-11/h4,6-7,13H,1-3,5,9H2/t6-,7-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde?
(2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 202.28 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-3-sulfanylpropanoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 91805849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).