dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

C19H39N2O7PS — CID 89127876

IUPACdibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C19H39N2O7PS/c1-5-7-12-26-29(25,27-13-8-6-2)28-15-19(3,4)17(23)18(24)21-10-9-16(22)20-11-14-30/h17,23,30H,5-15H2,1-4H3,(H,20,22)(H,21,24)/t17-/m0/s1
InChIKeyANSGENDJFHIFJM-KRWDZBQOSA-N
MW470.57 g/mol
LogP2.68
Rot. Bonds18

About dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate

dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate (PubChem CID 89127876) has the molecular formula C19H39N2O7PS and a molecular weight of 470.57 g/mol. Its IUPAC name is dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate.

Molecular Properties

Compound Namedibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
PubChem CID89127876
Molecular FormulaC19H39N2O7PS
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Namedibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate
SMILESCCCCOP(=O)(OCCCC)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIInChI=1S/C19H39N2O7PS/c1-5-7-12-26-29(25,27-13-8-6-2)28-15-19(3,4)17(23)18(24)21-10-9-16(22)20-11-14-30/h17,23,30H,5-15H2,1-4H3,(H,20,22)(H,21,24)/t17-/m0/s1
InChIKeyANSGENDJFHIFJM-KRWDZBQOSA-N
XLogP2.68
TPSA123.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

ethane;(2R)-2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;propane
CID 144631598
hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl]oxy-oxophosphanium
CID 129093362
S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
[(3R)-4-[[3-(2-dodecanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] phosphate
CID 119058168
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butyl] phosphate
CID 119058171
[(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
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;phosphoric acid
CID 87535757
ethane;[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] methyl hydrogen phosphate
CID 142383794
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
[(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 dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?
The IUPAC name of dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate (CID 89127876) is dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate.
What is the SMILES notation for dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?
The canonical SMILES for dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate is CCCCOP(=O)(OCCCC)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS.
What is the InChIKey of dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?
The InChIKey is ANSGENDJFHIFJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H39N2O7PS/c1-5-7-12-26-29(25,27-13-8-6-2)28-15-19(3,4)17(23)18(24)21-10-9-16(22)20-11-14-30/h17,23,30H,5-15H2,1-4H3,(H,20,22)(H,21,24)/t17-/m0/s1.
What are the key properties of dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate?
dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate has a molecular weight of 470.57 g/mol, XLogP of 2.68, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] phosphate is sourced from PubChem (CID 89127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).