ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate

C13H26NO4PS2 — CID 23263814

IUPACethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N(C)C(=O)CSP(C)(=S)OCC
InChIInChI=1S/C13H26NO4PS2/c1-7-17-13(16)12(10(3)4)14(5)11(15)9-21-19(6,20)18-8-2/h10,12H,7-9H2,1-6H3
InChIKeyCHZWANVERQDWGK-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.74
Rot. Bonds9

About ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate

ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate (PubChem CID 23263814) has the molecular formula C13H26NO4PS2 and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
PubChem CID23263814
Molecular FormulaC13H26NO4PS2
Molecular Weight355.46 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)N(C)C(=O)CSP(C)(=S)OCC
InChIInChI=1S/C13H26NO4PS2/c1-7-17-13(16)12(10(3)4)14(5)11(15)9-21-19(6,20)18-8-2/h10,12H,7-9H2,1-6H3
InChIKeyCHZWANVERQDWGK-UHFFFAOYSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-hydroxypropanoyl(methyl)amino]-3-methylbutanoate
CID 168971540
ethyl 2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323288
ethyl (2S)-2-[carbonochloridoyl(methyl)amino]-3-methylbutanoate
CID 134323287
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
CID 20836038
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
2-[ethoxy(methyl)phosphinothioyl]sulfanyl-2-fluoro-N,N-dimethylacetamide
CID 117063359
ethyl 2-diethoxyphosphinothioylsulfanylacetate
CID 13524
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
triethyl 2-(dimethylamino)ethane-1,1,2-tricarboxylate
CID 134927138
ethyl 2-amino-3-(dimethylamino)-4-methylpentanoate
CID 102538605

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate (CID 23263814) is ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate is CCOC(=O)C(C(C)C)N(C)C(=O)CSP(C)(=S)OCC.
What is the InChIKey of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate?
The InChIKey is CHZWANVERQDWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO4PS2/c1-7-17-13(16)12(10(3)4)14(5)11(15)9-21-19(6,20)18-8-2/h10,12H,7-9H2,1-6H3.
What are the key properties of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate?
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate has a molecular weight of 355.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 23263814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).