methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

C21H29NO6 — CID 11784140

IUPACmethyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C21H29NO6/c1-7-27-18(24)20(4,5)17(23)21(19(25)26-6)15(13(2)3)28-16(22-21)14-11-9-8-10-12-14/h8-13,15,17,23H,7H2,1-6H3/t15-,17-,21+/m0/s1
InChIKeyJQSWZBYGYAUQCY-HZUJVAHNSA-N
MW391.46 g/mol
LogP2.35
Rot. Bonds7

About methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate

methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (PubChem CID 11784140) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
PubChem CID11784140
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C
InChIInChI=1S/C21H29NO6/c1-7-27-18(24)20(4,5)17(23)21(19(25)26-6)15(13(2)3)28-16(22-21)14-11-9-8-10-12-14/h8-13,15,17,23H,7H2,1-6H3/t15-,17-,21+/m0/s1
InChIKeyJQSWZBYGYAUQCY-HZUJVAHNSA-N
XLogP2.35
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate (CID 11784140) is methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is CCOC(=O)C(C)(C)[C@H](O)[C@]1(C(=O)OC)N=C(c2ccccc2)O[C@H]1C(C)C.
What is the InChIKey of methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is JQSWZBYGYAUQCY-HZUJVAHNSA-N. The full InChI is InChI=1S/C21H29NO6/c1-7-27-18(24)20(4,5)17(23)21(19(25)26-6)15(13(2)3)28-16(22-21)14-11-9-8-10-12-14/h8-13,15,17,23H,7H2,1-6H3/t15-,17-,21+/m0/s1.
What are the key properties of methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate?
methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S)-4-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11784140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).