[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate

C12H25N2O7PS — CID 155145191

IUPAC[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
SMILESCC(C)(COP(=O)(O)O)C(C)(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C12H25N2O7PS/c1-11(2,8-21-22(18,19)20)12(3,17)10(16)14-5-4-9(15)13-6-7-23/h17,23H,4-8H2,1-3H3,(H,13,15)(H,14,16)(H2,18,19,20)
InChIKeyUPMCEGOYHFIONW-UHFFFAOYSA-N
MW372.38 g/mol
LogP-0.57
Rot. Bonds10

About [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate

[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate (PubChem CID 155145191) has the molecular formula C12H25N2O7PS and a molecular weight of 372.38 g/mol. Its IUPAC name is [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
PubChem CID155145191
Molecular FormulaC12H25N2O7PS
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
SMILESCC(C)(COP(=O)(O)O)C(C)(O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C12H25N2O7PS/c1-11(2,8-21-22(18,19)20)12(3,17)10(16)14-5-4-9(15)13-6-7-23/h17,23H,4-8H2,1-3H3,(H,13,15)(H,14,16)(H2,18,19,20)
InChIKeyUPMCEGOYHFIONW-UHFFFAOYSA-N
XLogP-0.57
TPSA145.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate with MolForge

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Related Compounds

2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
CID 89127876
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[[(2S)-2-sulfanyloctanoyl]amino]ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 176730581
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
N-(2-methoxyethyl)-3-(3-sulfanylpropanoylamino)propanamide
CID 107034705
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
CID 46846233

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate (CID 155145191) is [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate is CC(C)(COP(=O)(O)O)C(C)(O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate?
The InChIKey is UPMCEGOYHFIONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2O7PS/c1-11(2,8-21-22(18,19)20)12(3,17)10(16)14-5-4-9(15)13-6-7-23/h17,23H,4-8H2,1-3H3,(H,13,15)(H,14,16)(H2,18,19,20).
What are the key properties of [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate?
[3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate has a molecular weight of 372.38 g/mol, XLogP of -0.57, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2,3-trimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate is sourced from PubChem (CID 155145191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).