S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate

C20H44N3O3PS — CID 89082713

IUPACS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)CN)N(C(C)C)C(C)C
InChIInChI=1S/C20H44N3O3PS/c1-15(2)22(16(3)4)27(23(17(5)6)18(7)8)26-14-25-11-12-28-19(24)20(9,10)13-21/h15-18H,11-14,21H2,1-10H3
InChIKeySSKHYNVDPARQOG-UHFFFAOYSA-N
MW437.63 g/mol
LogP4.69
Rot. Bonds14

About S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate

S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate (PubChem CID 89082713) has the molecular formula C20H44N3O3PS and a molecular weight of 437.63 g/mol. Its IUPAC name is S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
PubChem CID89082713
Molecular FormulaC20H44N3O3PS
Molecular Weight437.63 g/mol
Exact Mass437.28
IUPAC NameS-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
SMILESCC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)CN)N(C(C)C)C(C)C
InChIInChI=1S/C20H44N3O3PS/c1-15(2)22(16(3)4)27(23(17(5)6)18(7)8)26-14-25-11-12-28-19(24)20(9,10)13-21/h15-18H,11-14,21H2,1-10H3
InChIKeySSKHYNVDPARQOG-UHFFFAOYSA-N
XLogP4.69
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
S-[2-[2-[[di(propan-2-yl)amino]-[5-[[[di(propan-2-yl)amino]-[2-(2-propanoylsulfanylethoxy)ethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
CID 91087896
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
O-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl] 2,2-dimethylpropanethioate
CID 91122279
S-[2-[[di(propan-2-yl)amino]-[2-(1-hydroxy-2,2-dimethylpropyl)sulfanylethoxy]phosphanyl]oxyethyl] 2,2-dimethylpropanethioate
CID 123220574
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-[3-[[1-[[3-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propylsulfanyl]-3-oxopropyl]amino]propan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxypropoxymethyl] 3-aminopropanethioate
CID 130313971
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 4-aminobenzenecarbothioate
CID 89082722
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834

Frequently Asked Questions

What is the IUPAC name of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate (CID 89082713) is S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate is CC(C)N(C(C)C)P(OCOCCSC(=O)C(C)(C)CN)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate?
The InChIKey is SSKHYNVDPARQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N3O3PS/c1-15(2)22(16(3)4)27(23(17(5)6)18(7)8)26-14-25-11-12-28-19(24)20(9,10)13-21/h15-18H,11-14,21H2,1-10H3.
What are the key properties of S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate?
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate has a molecular weight of 437.63 g/mol, XLogP of 4.69, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate is sourced from PubChem (CID 89082713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).