[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C23H28N2O5 — CID 9383782

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-14-7-8-15(2)19(13-14)25-20(26)16(3)29-21(27)17-9-11-18(12-10-17)24-22(28)30-23(4,5)6/h7-13,16H,1-6H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyWFFYBQDDYWODJS-INIZCTEOSA-N
MW412.49 g/mol
LogP4.83
Rot. Bonds5

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 9383782) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID9383782
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-14-7-8-15(2)19(13-14)25-20(26)16(3)29-21(27)17-9-11-18(12-10-17)24-22(28)30-23(4,5)6/h7-13,16H,1-6H3,(H,24,28)(H,25,26)/t16-/m0/s1
InChIKeyWFFYBQDDYWODJS-INIZCTEOSA-N
XLogP4.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647080
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
methyl N-[4-[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxyphenyl]carbamate
CID 94537725
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 9383782) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WFFYBQDDYWODJS-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14-7-8-15(2)19(13-14)25-20(26)16(3)29-21(27)17-9-11-18(12-10-17)24-22(28)30-23(4,5)6/h7-13,16H,1-6H3,(H,24,28)(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 9383782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).