2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid

C18H22N3O10S+ — CID 162325978

About 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid

2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid (PubChem CID 162325978) has the molecular formula C18H22N3O10S+ and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid
• PubChem CID: 162325978
• Molecular Formula: C18H22N3O10S+
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.10
• IUPAC Name: 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.NC(=O)c1ccc[n+](COC(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)c1
• InChI: InChI=1S/C17H17N3O7.CH4O3S/c18-15(23)11-2-1-5-20(8-11)9-27-17(26)19-12(16(24)25)6-10-3-4-13(21)14(22)7-10;1-5(2,3)4/h1-5,7-8,12H,6,9H2,(H5-,18,19,21,22,23,24,25,26);1H3,(H,2,3,4)/p+1
• InChIKey: XQTSZAYJWFZNOX-UHFFFAOYSA-O
• XLogP: -0.63
• TPSA: 217.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid?

The IUPAC name of 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid (CID 162325978) is 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid.

What is the SMILES notation for 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid?

The canonical SMILES for 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid is CS(=O)(=O)O.NC(=O)c1ccc[n+](COC(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)c1.

What is the InChIKey of 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid?

The InChIKey is XQTSZAYJWFZNOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O7.CH4O3S/c18-15(23)11-2-1-5-20(8-11)9-27-17(26)19-12(16(24)25)6-10-3-4-13(21)14(22)7-10;1-5(2,3)4/h1-5,7-8,12H,6,9H2,(H5-,18,19,21,22,23,24,25,26);1H3,(H,2,3,4)/p+1.

What are the key properties of 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid?

2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid has a molecular weight of 472.45 g/mol, XLogP of -0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-carbamoylpyridin-1-ium-1-yl)methoxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid;methanesulfonic acid is sourced from PubChem (CID 162325978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).