[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

C27H23NO6 — CID 41293384

IUPAC[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H23NO6/c1-15(2)33-18-13-11-17(12-14-18)27(32)34-16(3)26(31)28-22-10-6-9-21-23(22)25(30)20-8-5-4-7-19(20)24(21)29/h4-16H,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyTUGUWQJQSBLIEG-INIZCTEOSA-N
MW457.48 g/mol
LogP4.43
Rot. Bonds6

About [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (PubChem CID 41293384) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
PubChem CID41293384
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C27H23NO6/c1-15(2)33-18-13-11-17(12-14-18)27(32)34-16(3)26(31)28-22-10-6-9-21-23(22)25(30)20-8-5-4-7-19(20)24(21)29/h4-16H,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyTUGUWQJQSBLIEG-INIZCTEOSA-N
XLogP4.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55373850
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210480
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 41293332
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55643882
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 43028331
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644643

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (CID 41293384) is [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is CC(C)Oc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The InChIKey is TUGUWQJQSBLIEG-INIZCTEOSA-N. The full InChI is InChI=1S/C27H23NO6/c1-15(2)33-18-13-11-17(12-14-18)27(32)34-16(3)26(31)28-22-10-6-9-21-23(22)25(30)20-8-5-4-7-19(20)24(21)29/h4-16H,1-3H3,(H,28,31)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate has a molecular weight of 457.48 g/mol, XLogP of 4.43, 6 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-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 41293384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).