S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate

C21H46N3O3PS — CID 89082742

IUPACS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
SMILESCC(N)C(C)C(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C21H46N3O3PS/c1-15(2)23(16(3)4)28(24(17(5)6)18(7)8)27-12-11-26-13-14-29-21(25)19(9)20(10)22/h15-20H,11-14,22H2,1-10H3
InChIKeyXHLUWJUHIWISAJ-UHFFFAOYSA-N
MW451.66 g/mol
LogP4.73
Rot. Bonds15

About S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate

S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate (PubChem CID 89082742) has the molecular formula C21H46N3O3PS and a molecular weight of 451.66 g/mol. Its IUPAC name is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate.

Molecular Properties

Compound NameS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
PubChem CID89082742
Molecular FormulaC21H46N3O3PS
Molecular Weight451.66 g/mol
Exact Mass451.30
IUPAC NameS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
SMILESCC(N)C(C)C(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C21H46N3O3PS/c1-15(2)23(16(3)4)28(24(17(5)6)18(7)8)27-12-11-26-13-14-29-21(25)19(9)20(10)22/h15-20H,11-14,22H2,1-10H3
InChIKeyXHLUWJUHIWISAJ-UHFFFAOYSA-N
XLogP4.73
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.66
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]-2-methylpropan-2-yl] 2-methylpropanethioate
CID 58533834
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-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
CID 89082735
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
S-[2-[2-[[5-[[[3-(2,3-dimethyl-3-propanoylsulfanylbutan-2-yl)oxy-2,3-dimethylbutan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethyl] 2-methylpropanethioate
CID 91018708
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate
CID 89082764
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate?
The IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate (CID 89082742) is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate.
What is the SMILES notation for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate?
The canonical SMILES for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate is CC(N)C(C)C(=O)SCCOCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate?
The InChIKey is XHLUWJUHIWISAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N3O3PS/c1-15(2)23(16(3)4)28(24(17(5)6)18(7)8)27-12-11-26-13-14-29-21(25)19(9)20(10)22/h15-20H,11-14,22H2,1-10H3.
What are the key properties of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate?
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate has a molecular weight of 451.66 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate is sourced from PubChem (CID 89082742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).