methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate

C20H21NO8S — CID 13468966

IUPACmethyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOCO[C@@H](C(=O)OC)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H21NO8S/c1-13(22)29-15-10-8-14(9-11-15)19(18(20(23)27-3)28-12-26-2)30-17-7-5-4-6-16(17)21(24)25/h4-11,18-19H,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyZVFSUZDEVVRLCM-MOPGFXCFSA-N
MW435.45 g/mol
LogP3.52
Rot. Bonds10

About methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate

methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate (PubChem CID 13468966) has the molecular formula C20H21NO8S and a molecular weight of 435.45 g/mol. Its IUPAC name is methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
PubChem CID13468966
Molecular FormulaC20H21NO8S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Namemethyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate
SMILESCOCO[C@@H](C(=O)OC)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC(C)=O)cc1
InChIInChI=1S/C20H21NO8S/c1-13(22)29-15-10-8-14(9-11-15)19(18(20(23)27-3)28-12-26-2)30-17-7-5-4-6-16(17)21(24)25/h4-11,18-19H,12H2,1-3H3/t18-,19+/m1/s1
InChIKeyZVFSUZDEVVRLCM-MOPGFXCFSA-N
XLogP3.52
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 13134884
methyl 2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoate
CID 10959422
methyl (2S,3R)-3-(4-methoxyphenyl)-2-methyl-3-(2-nitrophenyl)sulfanylpropanoate
CID 148638396
methyl 2-(4-methoxyphenyl)-2-(2-nitrophenyl)sulfanylacetate
CID 101383623
[(2S,3S)-1-methoxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanyl-1-oxopropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10817041
(2R,3R)-2-hydroxy-3-(4-methoxyphenyl)-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13191817
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
(4-nitrophenyl) 2-(2-nitrophenyl)sulfanylacetate
CID 4510777
[2-(4-acetyloxyphenyl)-2-oxoethyl] 2-(2,4-dinitrophenyl)sulfanylbenzoate
CID 126189774
[4-[2-(2-nitrophenyl)ethenyl]phenyl] acetate
CID 66627035
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992429
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate (CID 13468966) is methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate is COCO[C@@H](C(=O)OC)[C@@H](Sc1ccccc1[N+](=O)[O-])c1ccc(OC(C)=O)cc1.
What is the InChIKey of methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate?
The InChIKey is ZVFSUZDEVVRLCM-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H21NO8S/c1-13(22)29-15-10-8-14(9-11-15)19(18(20(23)27-3)28-12-26-2)30-17-7-5-4-6-16(17)21(24)25/h4-11,18-19H,12H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate?
methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate has a molecular weight of 435.45 g/mol, XLogP of 3.52, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(4-acetyloxyphenyl)-2-(methoxymethoxy)-3-(2-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 13468966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).