2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione

C10H18N4O6S — CID 174963643

IUPAC2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione
SMILESCNC(CSCC(N)C(=O)O)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C7H14N2O4S.C3H4N2O2/c1-9-5(7(12)13)3-14-2-4(8)6(10)11;6-2-1-4-3(7)5-2/h4-5,9H,2-3,8H2,1H3,(H,10,11)(H,12,13);1H2,(H2,4,5,6,7)
InChIKeyBEYMSHIOYDNZDD-UHFFFAOYSA-N
MW322.34 g/mol
LogP-2.37
Rot. Bonds7

About 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione

2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione (PubChem CID 174963643) has the molecular formula C10H18N4O6S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione.

Molecular Properties

Compound Name2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione
PubChem CID174963643
Molecular FormulaC10H18N4O6S
Molecular Weight322.34 g/mol
Exact Mass322.09
IUPAC Name2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione
SMILESCNC(CSCC(N)C(=O)O)C(=O)O.O=C1CNC(=O)N1
InChIInChI=1S/C7H14N2O4S.C3H4N2O2/c1-9-5(7(12)13)3-14-2-4(8)6(10)11;6-2-1-4-3(7)5-2/h4-5,9H,2-3,8H2,1H3,(H,10,11)(H,12,13);1H2,(H2,4,5,6,7)
InChIKeyBEYMSHIOYDNZDD-UHFFFAOYSA-N
XLogP-2.37
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.34
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione?
The IUPAC name of 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione (CID 174963643) is 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione.
What is the SMILES notation for 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione?
The canonical SMILES for 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione is CNC(CSCC(N)C(=O)O)C(=O)O.O=C1CNC(=O)N1.
What is the InChIKey of 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione?
The InChIKey is BEYMSHIOYDNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4S.C3H4N2O2/c1-9-5(7(12)13)3-14-2-4(8)6(10)11;6-2-1-4-3(7)5-2/h4-5,9H,2-3,8H2,1H3,(H,10,11)(H,12,13);1H2,(H2,4,5,6,7).
What are the key properties of 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione?
2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione has a molecular weight of 322.34 g/mol, XLogP of -2.37, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-carboxy-2-(methylamino)ethyl]sulfanylpropanoic acid;imidazolidine-2,4-dione is sourced from PubChem (CID 174963643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).