1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate

C17H23NO4S2 — CID 10690466

IUPAC1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
SMILESCCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C17H23NO4S2/c1-5-22-16(20)15(18-17(23-3)24-4)13(11-14(19)21-2)12-9-7-6-8-10-12/h6-10,13,15H,5,11H2,1-4H3/t13-,15+/m1/s1
InChIKeyOXWDNHMDBPELKU-HIFRSBDPSA-N
MW369.51 g/mol
LogP3.35
Rot. Bonds7

About 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate

1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate (PubChem CID 10690466) has the molecular formula C17H23NO4S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
PubChem CID10690466
Molecular FormulaC17H23NO4S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC Name1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
SMILESCCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)c1ccccc1
InChIInChI=1S/C17H23NO4S2/c1-5-22-16(20)15(18-17(23-3)24-4)13(11-14(19)21-2)12-9-7-6-8-10-12/h6-10,13,15H,5,11H2,1-4H3/t13-,15+/m1/s1
InChIKeyOXWDNHMDBPELKU-HIFRSBDPSA-N
XLogP3.35
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate
CID 10617927
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
1-O-ethyl 5-O-propan-2-yl 2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 11465269
ethyl 4-nitroso-3-phenylpentanoate
CID 91897581
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethyl (2R,3R)-2-hydroxy-5-oxo-3-phenylhexanoate
CID 166438307
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2-(benzhydrylideneamino)-3-phenylpentanedioate
CID 10721462
ethyl 5-oxo-3,4,5-triphenylpentanoate
CID 13074227

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate (CID 10690466) is 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate is CCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate?
The InChIKey is OXWDNHMDBPELKU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H23NO4S2/c1-5-22-16(20)15(18-17(23-3)24-4)13(11-14(19)21-2)12-9-7-6-8-10-12/h6-10,13,15H,5,11H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate?
1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate has a molecular weight of 369.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate is sourced from PubChem (CID 10690466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).