[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate

C22H19NO5 — CID 8759898

IUPAC[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19NO5/c1-12(2)10-19(24)28-13(3)22(27)23-14-8-9-17-18(11-14)21(26)16-7-5-4-6-15(16)20(17)25/h4-11,13H,1-3H3,(H,23,27)/t13-/m1/s1
InChIKeyPKPWMZQQWVRARU-CYBMUJFWSA-N
MW377.40 g/mol
LogP3.30
Rot. Bonds4

About [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate

[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate (PubChem CID 8759898) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
PubChem CID8759898
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H19NO5/c1-12(2)10-19(24)28-13(3)22(27)23-14-8-9-17-18(11-14)21(26)16-7-5-4-6-15(16)20(17)25/h4-11,13H,1-3H3,(H,23,27)/t13-/m1/s1
InChIKeyPKPWMZQQWVRARU-CYBMUJFWSA-N
XLogP3.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(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] butanoate
CID 7796781
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 42979596
[1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 42901186
[1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 4233466
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316551
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The IUPAC name of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate (CID 8759898) is [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate is CC(C)=CC(=O)O[C@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
The InChIKey is PKPWMZQQWVRARU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12(2)10-19(24)28-13(3)22(27)23-14-8-9-17-18(11-14)21(26)16-7-5-4-6-15(16)20(17)25/h4-11,13H,1-3H3,(H,23,27)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate?
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 8759898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).