(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile

C10H15N3OS — CID 70015924

IUPAC(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESCSCC[C@H](N)C(=O)N1CC=C[C@H]1C#N
InChIInChI=1S/C10H15N3OS/c1-15-6-4-9(12)10(14)13-5-2-3-8(13)7-11/h2-3,8-9H,4-6,12H2,1H3/t8-,9-/m0/s1
InChIKeyBJCNFPPPKZATMN-IUCAKERBSA-N
MW225.32 g/mol
LogP0.36
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile

(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile (PubChem CID 70015924) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile
PubChem CID70015924
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile
SMILESCSCC[C@H](N)C(=O)N1CC=C[C@H]1C#N
InChIInChI=1S/C10H15N3OS/c1-15-6-4-9(12)10(14)13-5-2-3-8(13)7-11/h2-3,8-9H,4-6,12H2,1H3/t8-,9-/m0/s1
InChIKeyBJCNFPPPKZATMN-IUCAKERBSA-N
XLogP0.36
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile (CID 70015924) is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile is CSCC[C@H](N)C(=O)N1CC=C[C@H]1C#N.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile?
The InChIKey is BJCNFPPPKZATMN-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-15-6-4-9(12)10(14)13-5-2-3-8(13)7-11/h2-3,8-9H,4-6,12H2,1H3/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile?
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile has a molecular weight of 225.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-2,5-dihydropyrrole-2-carbonitrile is sourced from PubChem (CID 70015924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).