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

C22H25N3O5 — CID 35267830

IUPAC[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C22H25N3O5/c1-12-6-7-13(2)20(8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m1/s1
InChIKeyRRVNRXLJTABNJU-CQSZACIVSA-N
MW411.46 g/mol
LogP3.40
Rot. Bonds6

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

[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (PubChem CID 35267830) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
PubChem CID35267830
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
SMILESCC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C22H25N3O5/c1-12-6-7-13(2)20(8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m1/s1
InChIKeyRRVNRXLJTABNJU-CQSZACIVSA-N
XLogP3.40
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3,5-diacetamidobenzoate
CID 42967572
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[(2R)-1-anilino-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 26002721
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
CID 46792519
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8987647
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625376
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(tert-butylsulfamoyl)-4-chlorobenzoate
CID 46622578

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The IUPAC name of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate (CID 35267830) is [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate.
What is the SMILES notation for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The canonical SMILES for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
The InChIKey is RRVNRXLJTABNJU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12-6-7-13(2)20(8-12)25-21(28)14(3)30-22(29)17-9-18(23-15(4)26)11-19(10-17)24-16(5)27/h6-11,14H,1-5H3,(H,23,26)(H,24,27)(H,25,28)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate?
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate has a molecular weight of 411.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate is sourced from PubChem (CID 35267830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).