(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

C11H18N2O3S — CID 56886108

IUPAC(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCSCCCN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H18N2O3S/c1-17-4-2-3-13-5-8-9(14)12-6-11(8,7-13)10(15)16/h8H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,11+/m0/s1
InChIKeyJAVTWAVEMPWXCO-GZMMTYOYSA-N
MW258.34 g/mol
LogP-0.13
Rot. Bonds5

About (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid

(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (PubChem CID 56886108) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
PubChem CID56886108
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid
SMILESCSCCCN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1
InChIInChI=1S/C11H18N2O3S/c1-17-4-2-3-13-5-8-9(14)12-6-11(8,7-13)10(15)16/h8H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,11+/m0/s1
InChIKeyJAVTWAVEMPWXCO-GZMMTYOYSA-N
XLogP-0.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid (CID 56886108) is (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is CSCCCN1C[C@H]2C(=O)NC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
The InChIKey is JAVTWAVEMPWXCO-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-17-4-2-3-13-5-8-9(14)12-6-11(8,7-13)10(15)16/h8H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,11+/m0/s1.
What are the key properties of (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid?
(3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(3-methylsulfanylpropyl)-3-oxo-2,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 56886108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).