[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate

C21H19NO5 — CID 7796781

IUPAC[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO5/c1-3-6-18(23)27-12(2)21(26)22-13-9-10-16-17(11-13)20(25)15-8-5-4-7-14(15)19(16)24/h4-5,7-12H,3,6H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyVAOKRNMMSQQSGQ-LBPRGKRZSA-N
MW365.39 g/mol
LogP3.13
Rot. Bonds5

About [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate (PubChem CID 7796781) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
PubChem CID7796781
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
SMILESCCCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H19NO5/c1-3-6-18(23)27-12(2)21(26)22-13-9-10-16-17(11-13)20(25)15-8-5-4-7-14(15)19(16)24/h4-5,7-12H,3,6H2,1-2H3,(H,22,26)/t12-/m0/s1
InChIKeyVAOKRNMMSQQSGQ-LBPRGKRZSA-N
XLogP3.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 55316551
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[(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] cyclopentanecarboxylate
CID 7717600
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8021001
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] butanoate
CID 7796832
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 42972971
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate (CID 7796781) is [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate is CCCC(=O)O[C@@H](C)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate?
The InChIKey is VAOKRNMMSQQSGQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-6-18(23)27-12(2)21(26)22-13-9-10-16-17(11-13)20(25)15-8-5-4-7-14(15)19(16)24/h4-5,7-12H,3,6H2,1-2H3,(H,22,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate?
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate has a molecular weight of 365.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate is sourced from PubChem (CID 7796781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).