[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C22H22N2O5 — CID 7549843

IUPAC[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H22N2O5/c1-14-20(15(2)29-24-14)22(26)28-16(3)21(25)23-18-9-11-19(12-10-18)27-13-17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyQWKKGODVRXOSMQ-INIZCTEOSA-N
MW394.43 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 7549843) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID7549843
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H22N2O5/c1-14-20(15(2)29-24-14)22(26)28-16(3)21(25)23-18-9-11-19(12-10-18)27-13-17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,23,25)/t16-/m0/s1
InChIKeyQWKKGODVRXOSMQ-INIZCTEOSA-N
XLogP4.05
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563079
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] pyridine-2-carboxylate
CID 7866567
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059616
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42969510
[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954703
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954963
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 1-benzofuran-2-carboxylate
CID 7210575
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 27650114
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 7549843) is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is QWKKGODVRXOSMQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14-20(15(2)29-24-14)22(26)28-16(3)21(25)23-18-9-11-19(12-10-18)27-13-17-7-5-4-6-8-17/h4-12,16H,13H2,1-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7549843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).