(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C13H20N2O4S — CID 121496675

IUPAC(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C13H20N2O4S/c1-7(16)14-10(3-4-20-2)12(17)15-5-8-9(6-15)11(8)13(18)19/h8-11H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9+,10-,11?/m0/s1
InChIKeyPQBBILXURMMOCB-JDUUOCRZSA-N
MW300.38 g/mol
LogP0.03
Rot. Bonds6

About (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 121496675) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID121496675
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCSCC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1
InChIInChI=1S/C13H20N2O4S/c1-7(16)14-10(3-4-20-2)12(17)15-5-8-9(6-15)11(8)13(18)19/h8-11H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9+,10-,11?/m0/s1
InChIKeyPQBBILXURMMOCB-JDUUOCRZSA-N
XLogP0.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 121496675) is (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CSCC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C(C(=O)O)[C@@H]2C1.
What is the InChIKey of (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is PQBBILXURMMOCB-JDUUOCRZSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-7(16)14-10(3-4-20-2)12(17)15-5-8-9(6-15)11(8)13(18)19/h8-11H,3-6H2,1-2H3,(H,14,16)(H,18,19)/t8-,9+,10-,11?/m0/s1.
What are the key properties of (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 121496675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).