ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate

C27H33N3O6 — CID 11103063

IUPACethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(COCc2ccccc2)nc1-c1nc([C@H](C)NC(=O)OC(C)(C)C)oc1C
InChIInChI=1S/C27H33N3O6/c1-7-34-25(31)21-14-13-20(16-33-15-19-11-9-8-10-12-19)29-23(21)22-18(3)35-24(30-22)17(2)28-26(32)36-27(4,5)6/h8-14,17H,7,15-16H2,1-6H3,(H,28,32)/t17-/m0/s1
InChIKeyWZJMSIMAUPPWKS-KRWDZBQOSA-N
MW495.58 g/mol
LogP5.52
Rot. Bonds9

About ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate

ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate (PubChem CID 11103063) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate
PubChem CID11103063
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nameethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(COCc2ccccc2)nc1-c1nc([C@H](C)NC(=O)OC(C)(C)C)oc1C
InChIInChI=1S/C27H33N3O6/c1-7-34-25(31)21-14-13-20(16-33-15-19-11-9-8-10-12-19)29-23(21)22-18(3)35-24(30-22)17(2)28-26(32)36-27(4,5)6/h8-14,17H,7,15-16H2,1-6H3,(H,28,32)/t17-/m0/s1
InChIKeyWZJMSIMAUPPWKS-KRWDZBQOSA-N
XLogP5.52
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

2-[(1S)-1-[[5-methyl-2-[[[(2S)-3-methyl-2-[[2-[2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)-3-pyridinyl]-1,3-thiazole-4-carbonyl]amino]butanoyl]amino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 15460251
[2-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-(phenylmethoxymethyl)-1,3-oxazol-5-yl]boronic acid
CID 132550637
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
tert-butyl N-[(2S)-5-methyl-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165471088
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
benzyl 5-(1H-indol-3-yl)-2-[(1S,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-1,3-oxazole-4-carboxylate
CID 10896583
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
[(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropoxy]-3-phenylmethoxypropan-2-yl] methanesulfonate
CID 11466597
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate (CID 11103063) is ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(COCc2ccccc2)nc1-c1nc([C@H](C)NC(=O)OC(C)(C)C)oc1C.
What is the InChIKey of ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate?
The InChIKey is WZJMSIMAUPPWKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-7-34-25(31)21-14-13-20(16-33-15-19-11-9-8-10-12-19)29-23(21)22-18(3)35-24(30-22)17(2)28-26(32)36-27(4,5)6/h8-14,17H,7,15-16H2,1-6H3,(H,28,32)/t17-/m0/s1.
What are the key properties of ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate?
ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazol-4-yl]-6-(phenylmethoxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 11103063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).