(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate

C9H14N2O4S — CID 13195147

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-16-5-4-6(10)9(14)15-11-7(12)2-3-8(11)13/h6H,2-5,10H2,1H3/t6-/m0/s1
InChIKeyNNTCLGUUJGNKBK-LURJTMIESA-N
MW246.29 g/mol
LogP-0.33
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate

(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 13195147) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID13195147
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C9H14N2O4S/c1-16-5-4-6(10)9(14)15-11-7(12)2-3-8(11)13/h6H,2-5,10H2,1H3/t6-/m0/s1
InChIKeyNNTCLGUUJGNKBK-LURJTMIESA-N
XLogP-0.33
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 60163655
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate
CID 54177344
(2,5-Dioxopyrrolidin-1-yl) 2-(methylamino)-3-methylsulfanylpropanoate
CID 58609517
(2,5-Dioxopyrrolidin-1-yl) 2-amino-3-hex-5-ynylsulfanylpropanoate
CID 59336588
CID 59921320
CID 59921320
(2,5-Dioxopyrrolidin-1-yl) 3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanylpropanoate
CID 59921324
(2,5-Dioxopyrrolidin-1-yl) 2-formamido-4-methylsulfanylbutanoate
CID 60004715
2-(s)-formylamino-4-methylsulfanyl-butyric Acid 2,5-dioxo-pyrrolidin-1-yl Ester
CID 60004729
(2,5-Dioxopyrrolidin-1-yl) 2-amino-3-(tert-butyldisulfanyl)propanoate
CID 89140280
(2,5-dioxopyrrolidin-1-yl) (2S)-2-aminobutanoate
CID 98117078
(2,5-Dioxopyrrolidin-1-yl) 2-(methylamino)-4-methylsulfanylbutanoate
CID 122469997
(2,5-Dioxopyrrolidin-1-yl) 3-[1-oxo-1-(propan-2-ylamino)butan-2-yl]sulfanylpropanoate
CID 126683299

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate (CID 13195147) is (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is NNTCLGUUJGNKBK-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-16-5-4-6(10)9(14)15-11-7(12)2-3-8(11)13/h6H,2-5,10H2,1H3/t6-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate?
(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 246.29 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 13195147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).