[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate

C22H42N2O9S — CID 172587502

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
SMILESCN(C)CCCSC(=O)N(CCCC(=O)OCC(CO)CO)CCCC(=O)OCC(CO)CO
InChIInChI=1S/C22H42N2O9S/c1-23(2)8-5-11-34-22(31)24(9-3-6-20(29)32-16-18(12-25)13-26)10-4-7-21(30)33-17-19(14-27)15-28/h18-19,25-28H,3-17H2,1-2H3
InChIKeyJELQZIJVGVMUAO-UHFFFAOYSA-N
MW510.65 g/mol
LogP-0.06
Rot. Bonds20

About [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate

[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate (PubChem CID 172587502) has the molecular formula C22H42N2O9S and a molecular weight of 510.65 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
PubChem CID172587502
Molecular FormulaC22H42N2O9S
Molecular Weight510.65 g/mol
Exact Mass510.26
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate
SMILESCN(C)CCCSC(=O)N(CCCC(=O)OCC(CO)CO)CCCC(=O)OCC(CO)CO
InChIInChI=1S/C22H42N2O9S/c1-23(2)8-5-11-34-22(31)24(9-3-6-20(29)32-16-18(12-25)13-26)10-4-7-21(30)33-17-19(14-27)15-28/h18-19,25-28H,3-17H2,1-2H3
InChIKeyJELQZIJVGVMUAO-UHFFFAOYSA-N
XLogP-0.06
TPSA157.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propyl] 4-[[4-[3-(3-cyclohexylpropanoyloxy)-2-(3-cyclohexylpropanoyloxymethyl)propoxy]-4-oxobutyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoate
CID 172522266
[(2S)-2,3-dihydroxypropyl] 4-(dimethylamino)butanoate
CID 164815624
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-[1,3-di(nonanoyloxy)propan-2-yloxy]-2-oxoethyl]amino]acetyl]oxy-3-heptanoyloxypropyl] nonanoate
CID 172522276
1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
CID 172587517
methyl (Z)-16-[3-(dimethylamino)propylsulfanylcarbonyl-[(Z)-16-methoxy-16-oxohexadec-9-enyl]amino]hexadec-7-enoate
CID 118084745
[2-[2-[3-(dimethylamino)propylsulfanylcarbonyl-[2-(1-formyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]amino]acetyl]oxy-3-propanoyloxypropyl] propanoate
CID 172587393
2-hexyldecyl 8-[decyl-[2-(dimethylamino)propylsulfanylcarbonyl]amino]octanoate
CID 118330023
2-heptylnonyl 8-[2-(dimethylamino)propylsulfanylcarbonyl-tetradecylamino]octanoate
CID 118330017
7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552220
[(Z)-3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-(3-nonanoyloxypropoxy)-3-oxopropyl]amino]propanoyloxy]-1-nonanoyloxyprop-1-en-2-yl] decanoate
CID 170214674
4-[3-(3-carboxypropanoyloxy)-2-[4-(dimethylamino)butanoyloxy]propoxy]-4-oxobutanoic acid
CID 175901710
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate (CID 172587502) is [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate is CN(C)CCCSC(=O)N(CCCC(=O)OCC(CO)CO)CCCC(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate?
The InChIKey is JELQZIJVGVMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O9S/c1-23(2)8-5-11-34-22(31)24(9-3-6-20(29)32-16-18(12-25)13-26)10-4-7-21(30)33-17-19(14-27)15-28/h18-19,25-28H,3-17H2,1-2H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate?
[3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate has a molecular weight of 510.65 g/mol, XLogP of -0.06, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 4-[3-(dimethylamino)propylsulfanylcarbonyl-[4-[3-hydroxy-2-(hydroxymethyl)propoxy]-4-oxobutyl]amino]butanoate is sourced from PubChem (CID 172587502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).