tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate

C23H23NO5 — CID 159141473

IUPACtert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO5/c1-23(2,3)29-19(25)9-6-12-24-22(28)14-10-11-17-18(13-14)21(27)16-8-5-4-7-15(16)20(17)26/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,28)
InChIKeyKIDJMEJXPOPZCF-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate

tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate (PubChem CID 159141473) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
PubChem CID159141473
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Nametert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
SMILESCC(C)(C)OC(=O)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H23NO5/c1-23(2,3)29-19(25)9-6-12-24-22(28)14-10-11-17-18(13-14)21(27)16-8-5-4-7-15(16)20(17)26/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,28)
InChIKeyKIDJMEJXPOPZCF-UHFFFAOYSA-N
XLogP3.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(10-methylidene-9-oxoanthracene-2-carbonyl)amino]ethyl]carbamate
CID 91508010
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
N-[3-[3-[(2-aminoacetyl)amino]propanoylamino]propyl]-9,10-dioxoanthracene-2-carboxamide
CID 102392578
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
CID 148523711
tert-butyl 2-[(6-methyl-5,8-dioxonaphthalene-2-carbonyl)amino]acetate
CID 76683547
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
9,10-dioxo-N-prop-2-enylanthracene-2-carboxamide
CID 122602735
methyl 4-benzamidobutanoate
CID 13197711
9-oxo-N-(2-thiophen-2-ylethyl)fluorene-2-carboxamide
CID 16612942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate?
The IUPAC name of tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate (CID 159141473) is tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate.
What is the SMILES notation for tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate?
The canonical SMILES for tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate?
The InChIKey is KIDJMEJXPOPZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-23(2,3)29-19(25)9-6-12-24-22(28)14-10-11-17-18(13-14)21(27)16-8-5-4-7-15(16)20(17)26/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate?
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate has a molecular weight of 393.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate is sourced from PubChem (CID 159141473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).