[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

C24H19NO6 — CID 8861064

IUPAC[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)o1
InChIInChI=1S/C24H19NO6/c1-12-10-19(13(2)30-12)24(29)31-14(3)23(28)25-15-8-9-18-20(11-15)22(27)17-7-5-4-6-16(17)21(18)26/h4-11,14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyVNKVIIXTCLONOJ-AWEZNQCLSA-N
MW417.42 g/mol
LogP3.86
Rot. Bonds4

About [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 8861064) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
PubChem CID8861064
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)o1
InChIInChI=1S/C24H19NO6/c1-12-10-19(13(2)30-12)24(29)31-14(3)23(28)25-15-8-9-18-20(11-15)22(27)17-7-5-4-6-16(17)21(18)26/h4-11,14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyVNKVIIXTCLONOJ-AWEZNQCLSA-N
XLogP3.86
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 41296538
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860962
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
CID 7796781
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419378
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7419381
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8021001
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate (CID 8861064) is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c(C)o1.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is VNKVIIXTCLONOJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H19NO6/c1-12-10-19(13(2)30-12)24(29)31-14(3)23(28)25-15-8-9-18-20(11-15)22(27)17-7-5-4-6-16(17)21(18)26/h4-11,14H,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate?
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 8861064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).