[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C22H24N2O5 — CID 8978409

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)Oc2ccccc21
InChIInChI=1S/C22H24N2O5/c1-13-9-10-14(2)17(11-13)23-21(26)15(3)28-22(27)20-12-24(16(4)25)18-7-5-6-8-19(18)29-20/h5-11,15,20H,12H2,1-4H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyGEJFRALZMZUPBL-MGPUTAFESA-N
MW396.44 g/mol
LogP2.99
Rot. Bonds4

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8978409) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8978409
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)Oc2ccccc21
InChIInChI=1S/C22H24N2O5/c1-13-9-10-14(2)17(11-13)23-21(26)15(3)28-22(27)20-12-24(16(4)25)18-7-5-6-8-19(18)29-20/h5-11,15,20H,12H2,1-4H3,(H,23,26)/t15-,20+/m0/s1
InChIKeyGEJFRALZMZUPBL-MGPUTAFESA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991650
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8991687
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8978479
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8837840
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901766
methyl (2S)-4-[(2S)-2-(3,4-dimethylphenoxy)propanoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 40643392
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2R)-4-acetyl-N-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25340998
4-acetyl-N-(3-fluoro-4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17398554

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8978409) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is CC(=O)N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)Oc2ccccc21.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is GEJFRALZMZUPBL-MGPUTAFESA-N. The full InChI is InChI=1S/C22H24N2O5/c1-13-9-10-14(2)17(11-13)23-21(26)15(3)28-22(27)20-12-24(16(4)25)18-7-5-6-8-19(18)29-20/h5-11,15,20H,12H2,1-4H3,(H,23,26)/t15-,20+/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 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] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8978409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).