ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate

C9H18NO4PS2 — CID 20836038

IUPACethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSP(C)(=S)OCC
InChIInChI=1S/C9H18NO4PS2/c1-4-13-9(12)6-10-8(11)7-17-15(3,16)14-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyBTLMTRPTWKZJGU-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds8

About ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate

ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate (PubChem CID 20836038) has the molecular formula C9H18NO4PS2 and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
PubChem CID20836038
Molecular FormulaC9H18NO4PS2
Molecular Weight299.35 g/mol
Exact Mass299.04
IUPAC Nameethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSP(C)(=S)OCC
InChIInChI=1S/C9H18NO4PS2/c1-4-13-9(12)6-10-8(11)7-17-15(3,16)14-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyBTLMTRPTWKZJGU-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetate
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ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]-methylamino]-3-methylbutanoate
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ethyl 2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]acetate
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ethyl 2-[[2-(2-methoxyethylamino)acetyl]amino]acetate
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(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
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2-[4,7-bis(carboxymethyl)-10-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118499456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate (CID 20836038) is ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate is CCOC(=O)CNC(=O)CSP(C)(=S)OCC.
What is the InChIKey of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate?
The InChIKey is BTLMTRPTWKZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO4PS2/c1-4-13-9(12)6-10-8(11)7-17-15(3,16)14-5-2/h4-7H2,1-3H3,(H,10,11).
What are the key properties of ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate?
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate has a molecular weight of 299.35 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate is sourced from PubChem (CID 20836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).