(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione

C8H15N3O4S — CID 91622674

IUPAC(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
SMILESCC(C)(S)[C@@H](N)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C5H11NO2S.C3H4N2O2/c1-5(2,9)3(6)4(7)8;6-2-1-4-3(7)5-2/h3,9H,6H2,1-2H3,(H,7,8);1H2,(H2,4,5,6,7)/t3-;/m0./s1
InChIKeyAKLAJQDNSVKUPG-DFWYDOINSA-N
MW249.29 g/mol
LogP-1.07
Rot. Bonds2

About (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione (PubChem CID 91622674) has the molecular formula C8H15N3O4S and a molecular weight of 249.29 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
PubChem CID91622674
Molecular FormulaC8H15N3O4S
Molecular Weight249.29 g/mol
Exact Mass249.08
IUPAC Name(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione
SMILESCC(C)(S)[C@@H](N)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C5H11NO2S.C3H4N2O2/c1-5(2,9)3(6)4(7)8;6-2-1-4-3(7)5-2/h3,9H,6H2,1-2H3,(H,7,8);1H2,(H2,4,5,6,7)/t3-;/m0./s1
InChIKeyAKLAJQDNSVKUPG-DFWYDOINSA-N
XLogP-1.07
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-1.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione?
The IUPAC name of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione (CID 91622674) is (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione?
The canonical SMILES for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione is CC(C)(S)[C@@H](N)C(=O)O.O=C1CNC(=O)N1.
What is the InChIKey of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione?
The InChIKey is AKLAJQDNSVKUPG-DFWYDOINSA-N. The full InChI is InChI=1S/C5H11NO2S.C3H4N2O2/c1-5(2,9)3(6)4(7)8;6-2-1-4-3(7)5-2/h3,9H,6H2,1-2H3,(H,7,8);1H2,(H2,4,5,6,7)/t3-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione?
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione has a molecular weight of 249.29 g/mol, XLogP of -1.07, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;imidazolidine-2,4-dione is sourced from PubChem (CID 91622674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).