2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

C18H19N3O5S — CID 71341028

IUPAC2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C9H8N2OS.C9H11NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-5H,6H2,(H,10,12,13);1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKeyQPUDLQBQQZBJLY-UHFFFAOYSA-N
MW389.43 g/mol
LogP0.96
Rot. Bonds4

About 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one

2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 71341028) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID71341028
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESNC(Cc1ccc(O)c(O)c1)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1
InChIInChI=1S/C9H8N2OS.C9H11NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-5H,6H2,(H,10,12,13);1-2,4,6,11-12H,3,10H2,(H,13,14)
InChIKeyQPUDLQBQQZBJLY-UHFFFAOYSA-N
XLogP0.96
TPSA136.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one (CID 71341028) is 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is NC(Cc1ccc(O)c(O)c1)C(=O)O.O=C1CN(c2ccccc2)C(=S)N1.
What is the InChIKey of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is QPUDLQBQQZBJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS.C9H11NO4/c12-8-6-11(9(13)10-8)7-4-2-1-3-5-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-5H,6H2,(H,10,12,13);1-2,4,6,11-12H,3,10H2,(H,13,14).
What are the key properties of 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one?
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 389.43 g/mol, XLogP of 0.96, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;1-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 71341028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).