2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid

C20H20N2O11 — CID 175283276

About 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid

2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 175283276) has the molecular formula C20H20N2O11 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
• PubChem CID: 175283276
• Molecular Formula: C20H20N2O11
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
• SMILES: O=C(NC(Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C20H20N2O11/c23-13-3-1-9(7-15(13)25)5-11(17(27)28)21-19(31)33-20(32)22-12(18(29)30)6-10-2-4-14(24)16(26)8-10/h1-4,7-8,11-12,23-26H,5-6H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30)
• InChIKey: KYBDHBNMIXLVDP-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 222.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 175283276) is 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)c(O)c1)C(=O)O)OC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid?

The InChIKey is KYBDHBNMIXLVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O11/c23-13-3-1-9(7-15(13)25)5-11(17(27)28)21-19(31)33-20(32)22-12(18(29)30)6-10-2-4-14(24)16(26)8-10/h1-4,7-8,11-12,23-26H,5-6H2,(H,21,31)(H,22,32)(H,27,28)(H,29,30).

What are the key properties of 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid?

2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 464.38 g/mol, XLogP of 0.64, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 175283276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).