2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid

C18H14N2O6 — CID 135183133

IUPAC2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
SMILESO=C(O)CNc1ccc(NCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H14N2O6/c21-13(22)7-19-11-5-6-12(20-8-14(23)24)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24)
InChIKeyFHVKWWDEVNMLMN-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.46
Rot. Bonds6

About 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid

2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid (PubChem CID 135183133) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
PubChem CID135183133
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
SMILESO=C(O)CNc1ccc(NCC(=O)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H14N2O6/c21-13(22)7-19-11-5-6-12(20-8-14(23)24)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24)
InChIKeyFHVKWWDEVNMLMN-UHFFFAOYSA-N
XLogP1.46
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid (CID 135183133) is 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid is O=C(O)CNc1ccc(NCC(=O)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid?
The InChIKey is FHVKWWDEVNMLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-13(22)7-19-11-5-6-12(20-8-14(23)24)16-15(11)17(25)9-3-1-2-4-10(9)18(16)26/h1-6,19-20H,7-8H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid?
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid is sourced from PubChem (CID 135183133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).