(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione

C9H17N3O4S — CID 67023954

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione
SMILESCSCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C5H11NO2S.C4H6N2O2/c1-9-3-2-4(6)5(7)8;7-3-4(8)6-2-1-5-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H2,(H,5,7)(H,6,8)/t4-;/m0./s1
InChIKeyYUCVQGFAFQWGFK-WCCKRBBISA-N
MW263.32 g/mol
LogP-1.62
Rot. Bonds4

About (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione

(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione (PubChem CID 67023954) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione
PubChem CID67023954
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione
SMILESCSCC[C@H](N)C(=O)O.O=C1NCCNC1=O
InChIInChI=1S/C5H11NO2S.C4H6N2O2/c1-9-3-2-4(6)5(7)8;7-3-4(8)6-2-1-5-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H2,(H,5,7)(H,6,8)/t4-;/m0./s1
InChIKeyYUCVQGFAFQWGFK-WCCKRBBISA-N
XLogP-1.62
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-1.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;1,3-oxazolidin-2-one
CID 69357157
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);zinc
CID 132989209
2-amino-4-hydroxybutanoic acid;piperazine-2,3-dione
CID 67413612
(2S)-2-amino-4-methylsulfanylbutanoic acid;formaldehyde
CID 161434008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione (CID 67023954) is (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione is CSCC[C@H](N)C(=O)O.O=C1NCCNC1=O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione?
The InChIKey is YUCVQGFAFQWGFK-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2S.C4H6N2O2/c1-9-3-2-4(6)5(7)8;7-3-4(8)6-2-1-5-3/h4H,2-3,6H2,1H3,(H,7,8);1-2H2,(H,5,7)(H,6,8)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione?
(2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione has a molecular weight of 263.32 g/mol, XLogP of -1.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;piperazine-2,3-dione is sourced from PubChem (CID 67023954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).