S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate

C13H25N2O8PS — CID 3295460

IUPACS-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)
InChIKeyAJFWMDFTVVFMHY-UHFFFAOYSA-N
MW400.39 g/mol
LogP-0.62
Rot. Bonds11

About S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate

S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate (PubChem CID 3295460) has the molecular formula C13H25N2O8PS and a molecular weight of 400.39 g/mol. Its IUPAC name is S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate
PubChem CID3295460
Molecular FormulaC13H25N2O8PS
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC NameS-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)
InChIKeyAJFWMDFTVVFMHY-UHFFFAOYSA-N
XLogP-0.62
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate (CID 3295460) is S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O.
What is the InChIKey of S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate?
The InChIKey is AJFWMDFTVVFMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22).
What are the key properties of S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate?
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate has a molecular weight of 400.39 g/mol, XLogP of -0.62, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] ethanethioate is sourced from PubChem (CID 3295460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).