ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate

C7H20N3O3PSSi — CID 174086005

IUPACethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate
SMILESCCOC(=O)[C@H](C)N([SiH3])P(N)(=O)SCCN
InChIInChI=1S/C7H20N3O3PSSi/c1-3-13-7(11)6(2)10(16)14(9,12)15-5-4-8/h6H,3-5,8H2,1-2,16H3,(H2,9,12)/t6-,14?/m0/s1
InChIKeyPMXRVBPBZDAIPA-TZKMECQKSA-N
MW285.38 g/mol
LogP-0.72
Rot. Bonds7

About ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate

ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate (PubChem CID 174086005) has the molecular formula C7H20N3O3PSSi and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate
PubChem CID174086005
Molecular FormulaC7H20N3O3PSSi
Molecular Weight285.38 g/mol
Exact Mass285.07
IUPAC Nameethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate
SMILESCCOC(=O)[C@H](C)N([SiH3])P(N)(=O)SCCN
InChIInChI=1S/C7H20N3O3PSSi/c1-3-13-7(11)6(2)10(16)14(9,12)15-5-4-8/h6H,3-5,8H2,1-2,16H3,(H2,9,12)/t6-,14?/m0/s1
InChIKeyPMXRVBPBZDAIPA-TZKMECQKSA-N
XLogP-0.72
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[2-[bis[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]ethyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]propanoate
CID 15468522
(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate
CID 175908952
ethyl 2-[carbonochloridoyl(methyl)amino]propanoate
CID 134323297
[(2R)-1-ethoxy-1-oxopropan-2-yl]azanium
CID 6932860
ethyl 2-[ethoxycarbonyl(propan-2-yl)amino]propanoate
CID 175194791
ethyl 3-dimethylphosphoryloxy-2-methylpropanoate
CID 89491834
ethyl (2R)-2-[3-hydroxypropanoyl(methyl)amino]propanoate
CID 168971565
diethyl 2-(2-methylbutanoyl)propanedioate
CID 55230175
diethyl 2,3-bis(2-methylpropoxy)butanedioate
CID 139989441
5-aminopentyl 2-[bis(methylsulfanyl)amino]propanoate
CID 23187687
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-[acetyl(acetyloxy)amino]propanoate
CID 23161671

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate (CID 174086005) is ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate is CCOC(=O)[C@H](C)N([SiH3])P(N)(=O)SCCN.
What is the InChIKey of ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate?
The InChIKey is PMXRVBPBZDAIPA-TZKMECQKSA-N. The full InChI is InChI=1S/C7H20N3O3PSSi/c1-3-13-7(11)6(2)10(16)14(9,12)15-5-4-8/h6H,3-5,8H2,1-2,16H3,(H2,9,12)/t6-,14?/m0/s1.
What are the key properties of ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate?
ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate has a molecular weight of 285.38 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[amino(2-aminoethylsulfanyl)phosphoryl]-silylamino]propanoate is sourced from PubChem (CID 174086005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).