ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate

C33H37NO5 — CID 101086394

IUPACethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C33H37NO5/c1-6-37-31(36)29(34-28(24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(23-16-10-7-11-17-23)26-22(2)38-32(33(3,4)5)39-30(26)35/h7-22,26-27,29,32H,6H2,1-5H3/t22-,26+,27+,29+,32-/m1/s1
InChIKeyOGUFSJGTVBWEJY-PAIBOFBXSA-N
MW527.66 g/mol
LogP6.19
Rot. Bonds8

About ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate

ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate (PubChem CID 101086394) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
PubChem CID101086394
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Nameethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C
InChIInChI=1S/C33H37NO5/c1-6-37-31(36)29(34-28(24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(23-16-10-7-11-17-23)26-22(2)38-32(33(3,4)5)39-30(26)35/h7-22,26-27,29,32H,6H2,1-5H3/t22-,26+,27+,29+,32-/m1/s1
InChIKeyOGUFSJGTVBWEJY-PAIBOFBXSA-N
XLogP6.19
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate with MolForge

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Related Compounds

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-phenylpent-4-enoate
CID 25137573
(2R,5R,6R)-5-[(S)-(2-bromophenyl)sulfanyl-phenylmethyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 10765914
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
ethyl 2-(benzhydrylideneamino)-3-(3-bromophenyl)-3-phenylpropanoate
CID 155114411
(2R,6R)-5-[(1S)-1-(2-aminophenyl)sulfanylpropyl]-2-tert-butyl-6-methyl-1,3-dioxan-4-one
CID 101063880
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 10721462
ethyl 2-(benzhydrylideneamino)-2-methylpentanoate
CID 178012023
ethyl (2R)-2-(benzhydrylideneamino)-2-pyrimidin-5-ylacetate
CID 125495060
ethyl (2R,3S)-2-(benzhydrylideneamino)-3-(furan-3-yl)-5-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxypentanoate
CID 101001960

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate (CID 101086394) is ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate is CCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H](C(C)(C)C)O[C@@H]1C.
What is the InChIKey of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate?
The InChIKey is OGUFSJGTVBWEJY-PAIBOFBXSA-N. The full InChI is InChI=1S/C33H37NO5/c1-6-37-31(36)29(34-28(24-18-12-8-13-19-24)25-20-14-9-15-21-25)27(23-16-10-7-11-17-23)26-22(2)38-32(33(3,4)5)39-30(26)35/h7-22,26-27,29,32H,6H2,1-5H3/t22-,26+,27+,29+,32-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate?
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate has a molecular weight of 527.66 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate is sourced from PubChem (CID 101086394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).