S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate

C21H46N3O4PS — CID 89082737

IUPACS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
SMILESCCOC(COP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)OCCSC(=O)CCN
InChIInChI=1S/C21H46N3O4PS/c1-10-26-21(27-13-14-30-20(25)11-12-22)15-28-29(23(16(2)3)17(4)5)24(18(6)7)19(8)9/h16-19,21H,10-15,22H2,1-9H3
InChIKeyJJHHXUFUVCFAGX-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.46
Rot. Bonds17

About S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate

S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate (PubChem CID 89082737) has the molecular formula C21H46N3O4PS and a molecular weight of 467.66 g/mol. Its IUPAC name is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate.

Molecular Properties

Compound NameS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
PubChem CID89082737
Molecular FormulaC21H46N3O4PS
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC NameS-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
SMILESCCOC(COP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)OCCSC(=O)CCN
InChIInChI=1S/C21H46N3O4PS/c1-10-26-21(27-13-14-30-20(25)11-12-22)15-28-29(23(16(2)3)17(4)5)24(18(6)7)19(8)9/h16-19,21H,10-15,22H2,1-9H3
InChIKeyJJHHXUFUVCFAGX-UHFFFAOYSA-N
XLogP4.46
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] (E)-3-amino-2-methylbut-2-enethioate
CID 89082764
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-[2-(1-ethoxy-2-hydroxyethoxy)ethyl] 3-amino-2-methylpropanethioate
CID 118964710
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
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
bis(2,2-diethoxyethyl) pentanedioate
CID 88692204
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[3-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]propyl] 2,3-dimethylbut-2-enethioate
CID 58533929
2-[2-(2-aminoethoxy)-2-ethoxyethoxy]ethanamine
CID 175367490
6-amino-N-(2,2-diethoxyethyl)-4-methylhexanamide
CID 79547447

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate?
The IUPAC name of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate (CID 89082737) is S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate.
What is the SMILES notation for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate?
The canonical SMILES for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate is CCOC(COP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)OCCSC(=O)CCN.
What is the InChIKey of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate?
The InChIKey is JJHHXUFUVCFAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N3O4PS/c1-10-26-21(27-13-14-30-20(25)11-12-22)15-28-29(23(16(2)3)17(4)5)24(18(6)7)19(8)9/h16-19,21H,10-15,22H2,1-9H3.
What are the key properties of S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate?
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate has a molecular weight of 467.66 g/mol, XLogP of 4.46, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate is sourced from PubChem (CID 89082737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).