2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid

C19H15NO8 — CID 44584157

IUPAC2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C19H15NO8/c21-13(22)6-12(19(27)28)20-7-8-5-11-14(18(26)15(8)23)17(25)10-4-2-1-3-9(10)16(11)24/h1-5,12,20,23,26H,6-7H2,(H,21,22)(H,27,28)
InChIKeyBLBNHNDBZQTJNT-UHFFFAOYSA-N
MW385.33 g/mol
LogP0.89
Rot. Bonds6

About 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid

2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid (PubChem CID 44584157) has the molecular formula C19H15NO8 and a molecular weight of 385.33 g/mol. Its IUPAC name is 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid
PubChem CID44584157
Molecular FormulaC19H15NO8
Molecular Weight385.33 g/mol
Exact Mass385.08
IUPAC Name2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid
SMILESO=C(O)CC(NCc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C19H15NO8/c21-13(22)6-12(19(27)28)20-7-8-5-11-14(18(26)15(8)23)17(25)10-4-2-1-3-9(10)16(11)24/h1-5,12,20,23,26H,6-7H2,(H,21,22)(H,27,28)
InChIKeyBLBNHNDBZQTJNT-UHFFFAOYSA-N
XLogP0.89
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid?
The IUPAC name of 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid (CID 44584157) is 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid.
What is the SMILES notation for 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid?
The canonical SMILES for 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid is O=C(O)CC(NCc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid?
The InChIKey is BLBNHNDBZQTJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO8/c21-13(22)6-12(19(27)28)20-7-8-5-11-14(18(26)15(8)23)17(25)10-4-2-1-3-9(10)16(11)24/h1-5,12,20,23,26H,6-7H2,(H,21,22)(H,27,28).
What are the key properties of 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid?
2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid has a molecular weight of 385.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methylamino]butanedioic acid is sourced from PubChem (CID 44584157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).