1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate

C13H21NO6S2 — CID 10617927

IUPAC1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO6S2/c1-6-20-12(17)10(14-13(21-4)22-5)8(11(16)19-3)7-9(15)18-2/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1
InChIKeyDONVTXWIDGJNOW-WPRPVWTQSA-N
MW351.45 g/mol
LogP1.35
Rot. Bonds7

About 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate

1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate (PubChem CID 10617927) has the molecular formula C13H21NO6S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate
PubChem CID10617927
Molecular FormulaC13H21NO6S2
Molecular Weight351.45 g/mol
Exact Mass351.08
IUPAC Name1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate
SMILESCCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO6S2/c1-6-20-12(17)10(14-13(21-4)22-5)8(11(16)19-3)7-9(15)18-2/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1
InChIKeyDONVTXWIDGJNOW-WPRPVWTQSA-N
XLogP1.35
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 5-O-methyl (2S,3R)-2-[bis(methylsulfanyl)methylideneamino]-3-phenylpentanedioate
CID 10690466
1-O-ethyl 2-O,3-O-dimethyl 1-[[4-(trifluoromethyl)phenyl]methylideneamino]propane-1,2,3-tricarboxylate
CID 134999102
trimethyl 1-hydroxypropane-1,2,3-tricarboxylate
CID 523522
dimethyl 2-(1-nitrosoethyl)butanedioate
CID 145121198
dimethyl 2-hexan-2-ylbutanedioate
CID 6430902
dimethyl 2-(1-nitropropyl)butanedioate
CID 15032873
dimethyl 2-phosphanylbutanedioate
CID 57266092
1-O-ethyl 3-O-methyl (2S)-2-methoxypropanedioate
CID 97304780
1-O-ethyl 3-O-methyl (2S)-2-ethylpropanedioate
CID 34173637
ethyl 2-[bis(methylsulfanyl)methylideneamino]acetate
CID 10242231
dimethyl (2R,3S)-2,3-dihydroxypentanedioate
CID 10943312
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate (CID 10617927) is 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate is CCOC(=O)[C@@H](N=C(SC)SC)[C@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate?
The InChIKey is DONVTXWIDGJNOW-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H21NO6S2/c1-6-20-12(17)10(14-13(21-4)22-5)8(11(16)19-3)7-9(15)18-2/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1.
What are the key properties of 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate?
1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate has a molecular weight of 351.45 g/mol, XLogP of 1.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,3-O-dimethyl (1S,2S)-1-[bis(methylsulfanyl)methylideneamino]propane-1,2,3-tricarboxylate is sourced from PubChem (CID 10617927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).