(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid

C8H15N3O4S — CID 163323580

IUPAC(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#C[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C7H11N3O.CH4O3S/c8-4-6(9)3-5-1-2-10-7(5)11;1-5(2,3)4/h5-6H,1-3,9H2,(H,10,11);1H3,(H,2,3,4)/t5-,6-;/m0./s1
InChIKeyRPTNWWJOABZSOC-GEMLJDPKSA-N
MW249.29 g/mol
LogP-1.13
Rot. Bonds2

About (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid

(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid (PubChem CID 163323580) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid
PubChem CID163323580
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid
SMILESCS(=O)(=O)O.N#C[C@@H](N)C[C@@H]1CCNC1=O
InChIInChI=1S/C7H11N3O.CH4O3S/c8-4-6(9)3-5-1-2-10-7(5)11;1-5(2,3)4/h5-6H,1-3,9H2,(H,10,11);1H3,(H,2,3,4)/t5-,6-;/m0./s1
InChIKeyRPTNWWJOABZSOC-GEMLJDPKSA-N
XLogP-1.13
TPSA133.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid?
The IUPAC name of (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid (CID 163323580) is (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid?
The canonical SMILES for (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid is CS(=O)(=O)O.N#C[C@@H](N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid?
The InChIKey is RPTNWWJOABZSOC-GEMLJDPKSA-N. The full InChI is InChI=1S/C7H11N3O.CH4O3S/c8-4-6(9)3-5-1-2-10-7(5)11;1-5(2,3)4/h5-6H,1-3,9H2,(H,10,11);1H3,(H,2,3,4)/t5-,6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid?
(2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid has a molecular weight of 249.29 g/mol, XLogP of -1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3S)-2-oxopyrrolidin-3-yl]propanenitrile;methanesulfonic acid is sourced from PubChem (CID 163323580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).