2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate

C19H19NO10 — CID 23624113

IUPAC2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate
SMILESO.O.O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15NO8.2H2O/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26;;/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24);2*1H2
InChIKeyLLNGUADXYFYGGJ-UHFFFAOYSA-N
MW421.36 g/mol
LogP-0.81
Rot. Bonds6

About 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate

2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate (PubChem CID 23624113) has the molecular formula C19H19NO10 and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate.

Molecular Properties

Compound Name2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate
PubChem CID23624113
Molecular FormulaC19H19NO10
Molecular Weight421.36 g/mol
Exact Mass421.10
IUPAC Name2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate
SMILESO.O.O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15NO8.2H2O/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26;;/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24);2*1H2
InChIKeyLLNGUADXYFYGGJ-UHFFFAOYSA-N
XLogP-0.81
TPSA215.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
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'}

Analyze 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate?
The IUPAC name of 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate (CID 23624113) is 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate.
What is the SMILES notation for 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate?
The canonical SMILES for 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate is O.O.O=C(O)CN(CC(=O)O)Cc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate?
The InChIKey is LLNGUADXYFYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO8.2H2O/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26;;/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24);2*1H2.
What are the key properties of 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate?
2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate has a molecular weight of 421.36 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3,4-dihydroxy-9,10-dioxoanthracen-2-yl)methyl]amino]acetic acid;dihydrate is sourced from PubChem (CID 23624113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).