[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

C20H20N2O5 — CID 31873348

IUPAC[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O5/c1-12-7-3-4-8-14(12)21-19(24)13(2)26-18(23)11-17-20(25)22-15-9-5-6-10-16(15)27-17/h3-10,13,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t13-,17-/m0/s1
InChIKeyXNTRYMJOEUDVMB-GUYCJALGSA-N
MW368.39 g/mol
LogP2.66
Rot. Bonds5

About [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (PubChem CID 31873348) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
PubChem CID31873348
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O
InChIInChI=1S/C20H20N2O5/c1-12-7-3-4-8-14(12)21-19(24)13(2)26-18(23)11-17-20(25)22-15-9-5-6-10-16(15)27-17/h3-10,13,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t13-,17-/m0/s1
InChIKeyXNTRYMJOEUDVMB-GUYCJALGSA-N
XLogP2.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309408
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309405
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309498
[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309496
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309484
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 26009180
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309568
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309478
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 9309456
N-(2,3-dimethylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881627
2-(2,6-dimethylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetate
CID 42918596
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 31571041

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate (CID 31873348) is [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is Cc1ccccc1NC(=O)[C@H](C)OC(=O)C[C@@H]1Oc2ccccc2NC1=O.
What is the InChIKey of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
The InChIKey is XNTRYMJOEUDVMB-GUYCJALGSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-7-3-4-8-14(12)21-19(24)13(2)26-18(23)11-17-20(25)22-15-9-5-6-10-16(15)27-17/h3-10,13,17H,11H2,1-2H3,(H,21,24)(H,22,25)/t13-,17-/m0/s1.
What are the key properties of [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate?
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 31873348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).