[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

C20H21N3O5 — CID 26002721

IUPAC[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H21N3O5/c1-12(19(26)23-16-7-5-4-6-8-16)28-20(27)15-9-17(21-13(2)24)11-18(10-15)22-14(3)25/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeySKKDKCFUSWBNNO-GFCCVEGCSA-N
MW383.40 g/mol
LogP2.79
Rot. Bonds6

About [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate

[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (PubChem CID 26002721) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
PubChem CID26002721
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H21N3O5/c1-12(19(26)23-16-7-5-4-6-8-16)28-20(27)15-9-17(21-13(2)24)11-18(10-15)22-14(3)25/h4-12H,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t12-/m1/s1
InChIKeySKKDKCFUSWBNNO-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-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 43015349
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
(1-anilino-1-oxopropan-2-yl) 3-hydroxybenzoate
CID 24687453
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The IUPAC name of [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (CID 26002721) is [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The canonical SMILES for [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of [(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The InChIKey is SKKDKCFUSWBNNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-12(19(26)23-16-7-5-4-6-8-16)28-20(27)15-9-17(21-13(2)24)11-18(10-15)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-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate 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-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 26002721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).