2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid

C15H17N3O5S — CID 54405646

IUPAC2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)O)c1ccc(-c2[nH]c(=S)n(C)c2O)cc1
InChIInChI=1S/C15H17N3O5S/c1-8(14(22)23)18(7-11(19)20)10-5-3-9(4-6-10)12-13(21)17(2)15(24)16-12/h3-6,8,21H,7H2,1-2H3,(H,16,24)(H,19,20)(H,22,23)
InChIKeyVQMHKEUBZSDPGY-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.82
Rot. Bonds6

About 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid

2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid (PubChem CID 54405646) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid
PubChem CID54405646
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)O)c1ccc(-c2[nH]c(=S)n(C)c2O)cc1
InChIInChI=1S/C15H17N3O5S/c1-8(14(22)23)18(7-11(19)20)10-5-3-9(4-6-10)12-13(21)17(2)15(24)16-12/h3-6,8,21H,7H2,1-2H3,(H,16,24)(H,19,20)(H,22,23)
InChIKeyVQMHKEUBZSDPGY-UHFFFAOYSA-N
XLogP1.82
TPSA118.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid (CID 54405646) is 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid is CC(C(=O)O)N(CC(=O)O)c1ccc(-c2[nH]c(=S)n(C)c2O)cc1.
What is the InChIKey of 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid?
The InChIKey is VQMHKEUBZSDPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-8(14(22)23)18(7-11(19)20)10-5-3-9(4-6-10)12-13(21)17(2)15(24)16-12/h3-6,8,21H,7H2,1-2H3,(H,16,24)(H,19,20)(H,22,23).
What are the key properties of 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid?
2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid has a molecular weight of 351.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-(4-hydroxy-3-methyl-2-sulfanylidene-1H-imidazol-5-yl)anilino]propanoic acid is sourced from PubChem (CID 54405646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).