1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate

C18H32N2O10S — CID 172587517

IUPAC1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
SMILESCC(=O)OCC(CO)OC(=O)CN(CC(=O)OC(CO)CO)C(=O)SCCCN(C)C
InChIInChI=1S/C18H32N2O10S/c1-13(24)28-12-15(11-23)30-17(26)8-20(7-16(25)29-14(9-21)10-22)18(27)31-6-4-5-19(2)3/h14-15,21-23H,4-12H2,1-3H3
InChIKeyVLXDSSKLFHXZHX-UHFFFAOYSA-N
MW468.53 g/mol
LogP-1.54
Rot. Bonds15

About 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate

1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate (PubChem CID 172587517) has the molecular formula C18H32N2O10S and a molecular weight of 468.53 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
PubChem CID172587517
Molecular FormulaC18H32N2O10S
Molecular Weight468.53 g/mol
Exact Mass468.18
IUPAC Name1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate
SMILESCC(=O)OCC(CO)OC(=O)CN(CC(=O)OC(CO)CO)C(=O)SCCCN(C)C
InChIInChI=1S/C18H32N2O10S/c1-13(24)28-12-15(11-23)30-17(26)8-20(7-16(25)29-14(9-21)10-22)18(27)31-6-4-5-19(2)3/h14-15,21-23H,4-12H2,1-3H3
InChIKeyVLXDSSKLFHXZHX-UHFFFAOYSA-N
XLogP-1.54
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate (CID 172587517) is 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate is CC(=O)OCC(CO)OC(=O)CN(CC(=O)OC(CO)CO)C(=O)SCCCN(C)C.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate?
The InChIKey is VLXDSSKLFHXZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O10S/c1-13(24)28-12-15(11-23)30-17(26)8-20(7-16(25)29-14(9-21)10-22)18(27)31-6-4-5-19(2)3/h14-15,21-23H,4-12H2,1-3H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate?
1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate has a molecular weight of 468.53 g/mol, XLogP of -1.54, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2-[[2-(1-acetyloxy-3-hydroxypropan-2-yl)oxy-2-oxoethyl]-[3-(dimethylamino)propylsulfanylcarbonyl]amino]acetate is sourced from PubChem (CID 172587517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).