(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione

C8H13N3O5S — CID 87167186

IUPAC(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione
SMILESCC(=O)SC[C@H](N)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C5H9NO3S.C3H4N2O2/c1-3(7)10-2-4(6)5(8)9;6-2-1-4-3(7)5-2/h4H,2,6H2,1H3,(H,8,9);1H2,(H2,4,5,6,7)/t4-;/m0./s1
InChIKeyDLZVBZGCPWUEMT-WCCKRBBISA-N
MW263.27 g/mol
LogP-1.50
Rot. Bonds3

About (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione

(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione (PubChem CID 87167186) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione.

Molecular Properties

Compound Name(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione
PubChem CID87167186
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione
SMILESCC(=O)SC[C@H](N)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C5H9NO3S.C3H4N2O2/c1-3(7)10-2-4(6)5(8)9;6-2-1-4-3(7)5-2/h4H,2,6H2,1H3,(H,8,9);1H2,(H2,4,5,6,7)/t4-;/m0./s1
InChIKeyDLZVBZGCPWUEMT-WCCKRBBISA-N
XLogP-1.50
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-1.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione?
The IUPAC name of (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione (CID 87167186) is (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione.
What is the SMILES notation for (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione?
The canonical SMILES for (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione is CC(=O)SC[C@H](N)C(=O)O.O=C1CNC(=O)N1.
What is the InChIKey of (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione?
The InChIKey is DLZVBZGCPWUEMT-WCCKRBBISA-N. The full InChI is InChI=1S/C5H9NO3S.C3H4N2O2/c1-3(7)10-2-4(6)5(8)9;6-2-1-4-3(7)5-2/h4H,2,6H2,1H3,(H,8,9);1H2,(H2,4,5,6,7)/t4-;/m0./s1.
What are the key properties of (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione?
(2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione has a molecular weight of 263.27 g/mol, XLogP of -1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetylsulfanyl-2-aminopropanoic acid;imidazolidine-2,4-dione is sourced from PubChem (CID 87167186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).