[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate

C13H23N2O8PS-2 — CID 45266684

IUPAC[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
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)/p-2
InChIKeyAJFWMDFTVVFMHY-UHFFFAOYSA-L
MW398.37 g/mol
LogP-1.88
Rot. Bonds11

About [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate

[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate (PubChem CID 45266684) has the molecular formula C13H23N2O8PS-2 and a molecular weight of 398.37 g/mol. Its IUPAC name is [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate.

Molecular Properties

Compound Name[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
PubChem CID45266684
Molecular FormulaC13H23N2O8PS-2
Molecular Weight398.37 g/mol
Exact Mass398.09
IUPAC Name[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
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)/p-2
InChIKeyAJFWMDFTVVFMHY-UHFFFAOYSA-L
XLogP-1.88
TPSA167.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate?
The IUPAC name of [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate (CID 45266684) is [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate.
What is the SMILES notation for [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate?
The canonical SMILES for [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate is CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])[O-].
What is the InChIKey of [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate?
The InChIKey is AJFWMDFTVVFMHY-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate?
[4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate has a molecular weight of 398.37 g/mol, XLogP of -1.88, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate is sourced from PubChem (CID 45266684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).