[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate

C22H23NO3 — CID 2630406

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H23NO3/c1-3-8-15(2)23-20(24)14-26-22(25)21-18-11-6-4-9-16(18)13-17-10-5-7-12-19(17)21/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyDEDPDQNUIOQXOO-OAHLLOKOSA-N
MW349.43 g/mol
LogP4.45
Rot. Bonds6

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate (PubChem CID 2630406) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
PubChem CID2630406
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C22H23NO3/c1-3-8-15(2)23-20(24)14-26-22(25)21-18-11-6-4-9-16(18)13-17-10-5-7-12-19(17)21/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyDEDPDQNUIOQXOO-OAHLLOKOSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] anthracene-9-carboxylate
CID 3996616
[2-oxo-2-(pentan-2-ylamino)ethyl] 1-hydroxynaphthalene-2-carboxylate
CID 18081778
[2-(benzhydrylamino)-2-oxoethyl] anthracene-9-carboxylate
CID 23876740
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-methyl-1H-indole-3-carboxylate
CID 18098798
[2-oxo-2-(pentan-2-ylamino)ethyl] 1H-indole-2-carboxylate
CID 18081770
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] anthracene-9-carboxylate
CID 9231199
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
[2-(2-butan-2-ylanilino)-2-oxoethyl] anthracene-9-carboxylate
CID 3410069
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-oxochromene-3-carboxylate
CID 7831281
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate (CID 2630406) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate is CCC[C@@H](C)NC(=O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate?
The InChIKey is DEDPDQNUIOQXOO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-8-15(2)23-20(24)14-26-22(25)21-18-11-6-4-9-16(18)13-17-10-5-7-12-19(17)21/h4-7,9-13,15H,3,8,14H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 2630406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).