[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

C19H20N2O5 — CID 41323985

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12(18(23)21-15-7-9-17(25-3)10-8-15)26-19(24)14-5-4-6-16(11-14)20-13(2)22/h4-12H,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZRPFTMKIESHLJS-LBPRGKRZSA-N
MW356.38 g/mol
LogP2.84
Rot. Bonds6

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 41323985) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID41323985
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H20N2O5/c1-12(18(23)21-15-7-9-17(25-3)10-8-15)26-19(24)14-5-4-6-16(11-14)20-13(2)22/h4-12H,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZRPFTMKIESHLJS-LBPRGKRZSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 2365218
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate
CID 8974601
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 2524179
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2603355

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 41323985) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is ZRPFTMKIESHLJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(18(23)21-15-7-9-17(25-3)10-8-15)26-19(24)14-5-4-6-16(11-14)20-13(2)22/h4-12H,1-3H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 356.38 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 41323985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).