[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C22H22N2O5 — CID 7754492

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H22N2O5/c1-11(2)12(3)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-7-5-4-6-13(14)20(15)26/h4-9,11-12H,10,23H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyDRKQWINWONZNQF-LBPRGKRZSA-N
MW394.43 g/mol
LogP2.36
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 7754492) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID7754492
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H22N2O5/c1-11(2)12(3)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-7-5-4-6-13(14)20(15)26/h4-9,11-12H,10,23H2,1-3H3,(H,24,25)/t12-/m0/s1
InChIKeyDRKQWINWONZNQF-LBPRGKRZSA-N
XLogP2.36
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
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'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789929
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 3677014
[2-[[(2R)-6-methylheptan-2-yl]amino]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 9019974
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7857667
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 8702055
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 7754492) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(C)[C@H](C)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is DRKQWINWONZNQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-11(2)12(3)24-17(25)10-29-22(28)16-9-8-15-18(19(16)23)21(27)14-7-5-4-6-13(14)20(15)26/h4-9,11-12H,10,23H2,1-3H3,(H,24,25)/t12-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 7754492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).