[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C20H20N2O6 — CID 7400679

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H20N2O6/c1-13(19(24)21-11-14-7-9-15(26-2)10-8-14)27-18(23)12-22-16-5-3-4-6-17(16)28-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyVQRAOJCIVFRZCQ-ZDUSSCGKSA-N
MW384.39 g/mol
LogP1.85
Rot. Bonds7

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7400679) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID7400679
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)Cn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C20H20N2O6/c1-13(19(24)21-11-14-7-9-15(26-2)10-8-14)27-18(23)12-22-16-5-3-4-6-17(16)28-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyVQRAOJCIVFRZCQ-ZDUSSCGKSA-N
XLogP1.85
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400920
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55419863
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400302
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400292
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401009
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310879
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(9-oxoacridin-10-yl)acetate
CID 51479653
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193774
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383558
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383544
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55748229

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7400679) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)Cn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is VQRAOJCIVFRZCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-13(19(24)21-11-14-7-9-15(26-2)10-8-14)27-18(23)12-22-16-5-3-4-6-17(16)28-20(22)25/h3-10,13H,11-12H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 384.39 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7400679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).