S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate

C18H40N3O3PS — CID 89082735

IUPACS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
SMILESCC(C)N(C(C)C)P(OCCOCSC(=O)CCN)N(C(C)C)C(C)C
InChIInChI=1S/C18H40N3O3PS/c1-14(2)20(15(3)4)25(21(16(5)6)17(7)8)24-12-11-23-13-26-18(22)9-10-19/h14-17H,9-13,19H2,1-8H3
InChIKeyWQJWOMUQHVSLNP-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.05
Rot. Bonds14

About S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate

S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate (PubChem CID 89082735) has the molecular formula C18H40N3O3PS and a molecular weight of 409.58 g/mol. Its IUPAC name is S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate.

Molecular Properties

Compound NameS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
PubChem CID89082735
Molecular FormulaC18H40N3O3PS
Molecular Weight409.58 g/mol
Exact Mass409.25
IUPAC NameS-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate
SMILESCC(C)N(C(C)C)P(OCCOCSC(=O)CCN)N(C(C)C)C(C)C
InChIInChI=1S/C18H40N3O3PS/c1-14(2)20(15(3)4)25(21(16(5)6)17(7)8)24-12-11-23-13-26-18(22)9-10-19/h14-17H,9-13,19H2,1-8H3
InChIKeyWQJWOMUQHVSLNP-UHFFFAOYSA-N
XLogP4.05
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.05
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'}

Analyze S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 3-(diethylamino)propanethioate
CID 58534077
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-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] 2-methylpropanethioate
CID 45377370
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 1-methylpyridin-1-ium-4-carbothioate
CID 58533987
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxy-1-ethoxyethoxy]ethyl] 3-aminopropanethioate
CID 89082737
S-[bis[di(propan-2-yl)amino]phosphanyloxymethoxymethoxymethyl] 3-[di(propan-2-yl)amino]propanethioate
CID 58533835
S-[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxy]ethyl] 3-amino-2-methylbutanethioate
CID 89082742
S-[3-bis[di(propan-2-yl)amino]phosphanyloxypropoxymethyl] N-(3-ethylpentan-3-yl)carbamothioate
CID 91371541
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
[2-[3-[[di(propan-2-yl)amino]-[5-[[[5-[[[di(propan-2-yl)amino]-[[2-(triethylazaniumyl)acetyl]sulfanylmethoxymethoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]-[3-[2-(triethylazaniumyl)acetyl]sulfanylpropoxymethoxy]phosphanyl]-propan-2-ylamino]hexan-2-yl-propan-2-ylamino]phosphanyl]oxypropoxymethylsulfanyl]-2-oxoethyl]-triethylazanium
CID 91201822
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 3-amino-2,2-dimethylpropanethioate
CID 89082713

Frequently Asked Questions

What is the IUPAC name of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate?
The IUPAC name of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate (CID 89082735) is S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate.
What is the SMILES notation for S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate?
The canonical SMILES for S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate is CC(C)N(C(C)C)P(OCCOCSC(=O)CCN)N(C(C)C)C(C)C.
What is the InChIKey of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate?
The InChIKey is WQJWOMUQHVSLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N3O3PS/c1-14(2)20(15(3)4)25(21(16(5)6)17(7)8)24-12-11-23-13-26-18(22)9-10-19/h14-17H,9-13,19H2,1-8H3.
What are the key properties of S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate?
S-[2-bis[di(propan-2-yl)amino]phosphanyloxyethoxymethyl] 3-aminopropanethioate has a molecular weight of 409.58 g/mol, XLogP of 4.05, 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]phosphanyloxyethoxymethyl] 3-aminopropanethioate is sourced from PubChem (CID 89082735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).