[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

C20H21N3O5 — CID 7842363

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C20H21N3O5/c1-12(19(26)23-17-9-7-16(8-10-17)21-13(2)24)28-20(27)15-5-4-6-18(11-15)22-14(3)25/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeyIPUBAPMQJHJMML-GFCCVEGCSA-N
MW383.40 g/mol
LogP2.79
Rot. Bonds6

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 7842363) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID7842363
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C20H21N3O5/c1-12(19(26)23-17-9-7-16(8-10-17)21-13(2)24)28-20(27)15-5-4-6-18(11-15)22-14(3)25/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeyIPUBAPMQJHJMML-GFCCVEGCSA-N
XLogP2.79
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-acetamidobenzoate
CID 55315726
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7376547
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803967
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7780965

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 7842363) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is IPUBAPMQJHJMML-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(19(26)23-17-9-7-16(8-10-17)21-13(2)24)28-20(27)15-5-4-6-18(11-15)22-14(3)25/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 383.40 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 7842363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).