ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate

C19H21NO4S — CID 25018944

IUPACethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](O)/C=N/OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-19(22)18(25-16-11-7-4-8-12-16)17(21)13-20-24-14-15-9-5-3-6-10-15/h3-13,17-18,21H,2,14H2,1H3/b20-13+/t17-,18-/m0/s1
InChIKeyCDCDLLWXYVGCAE-XYLSPAALSA-N
MW359.45 g/mol
LogP3.27
Rot. Bonds9

About ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate

ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate (PubChem CID 25018944) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
PubChem CID25018944
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate
SMILESCCOC(=O)[C@@H](Sc1ccccc1)[C@@H](O)/C=N/OCc1ccccc1
InChIInChI=1S/C19H21NO4S/c1-2-23-19(22)18(25-16-11-7-4-8-12-16)17(21)13-20-24-14-15-9-5-3-6-10-15/h3-13,17-18,21H,2,14H2,1H3/b20-13+/t17-,18-/m0/s1
InChIKeyCDCDLLWXYVGCAE-XYLSPAALSA-N
XLogP3.27
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
CID 177474730
ethyl 3-(phenylmethoxyiminomethyl)heptanoate
CID 86614681
ethyl 3-[(E)-phenylmethoxyiminomethyl]heptanoate
CID 87854885
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethoxy-oxo-[(4R,5R,6S,7E)-4,5,6-trihydroxy-7-phenylmethoxyiminoheptan-2-yl]phosphanium
CID 134524632
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
ethyl (E)-4-hydroxy-4-phenyl-3-[(E)-phenylmethoxyiminomethyl]-2-propan-2-ylbut-2-enoate
CID 177444014
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl 2,4,5-trifluoro-3-[(E)-phenylmethoxyiminomethyl]benzoate
CID 21041174
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate (CID 25018944) is ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate is CCOC(=O)[C@@H](Sc1ccccc1)[C@@H](O)/C=N/OCc1ccccc1.
What is the InChIKey of ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate?
The InChIKey is CDCDLLWXYVGCAE-XYLSPAALSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-2-23-19(22)18(25-16-11-7-4-8-12-16)17(21)13-20-24-14-15-9-5-3-6-10-15/h3-13,17-18,21H,2,14H2,1H3/b20-13+/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate?
ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate has a molecular weight of 359.45 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4E)-3-hydroxy-4-phenylmethoxyimino-2-phenylsulfanylbutanoate is sourced from PubChem (CID 25018944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).