[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate

C19H37N2O8PS — CID 46846233

IUPAC[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
SMILESCCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m0/s1
InChIKeyHGGHGTHSCOIYBB-KRWDZBQOSA-N
MW484.55 g/mol
LogP1.38
Rot. Bonds18

About [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate

[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate (PubChem CID 46846233) has the molecular formula C19H37N2O8PS and a molecular weight of 484.55 g/mol. Its IUPAC name is [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
PubChem CID46846233
Molecular FormulaC19H37N2O8PS
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate
SMILESCCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O
InChIInChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m0/s1
InChIKeyHGGHGTHSCOIYBB-KRWDZBQOSA-N
XLogP1.38
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.38
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'}

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

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Launch Full Analysis

Related Compounds

S-[2-[3-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]propanoylamino]ethyl] decanethioate
CID 85037477
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
[3-hydroxy-4-[[3-[2-[(3E)-3-methoxyiminobutyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 129099257
[(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
[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 170595812
[3-hydroxy-4-[[7-[(2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl)amino]-4-oxoheptyl]amino]-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 59125224
[(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
methyl 4-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobutanoate
CID 151349739
dimethyl 2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethylsulfanyl]butanedioate
CID 156904733
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
[(3R)-4-[[3-(2-hexanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]phosphinic acid
CID 46937147

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate?
The IUPAC name of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate (CID 46846233) is [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate.
What is the SMILES notation for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate?
The canonical SMILES for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate is CCCCCC(=O)CCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)O.
What is the InChIKey of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate?
The InChIKey is HGGHGTHSCOIYBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37N2O8PS/c1-4-5-6-7-15(22)9-12-31-13-11-20-16(23)8-10-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,23)(H,21,25)(H2,26,27,28)/t17-/m0/s1.
What are the key properties of [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate?
[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate has a molecular weight of 484.55 g/mol, XLogP of 1.38, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxooctylsulfanyl)ethylamino]propyl]amino]butyl] dihydrogen phosphate is sourced from PubChem (CID 46846233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).