S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate

C19H31NO7S — CID 122443000

IUPACS-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccc(OCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C19H31NO7S/c1-12(2)19(26)28-11-13-3-5-14(6-4-13)27-8-7-20-9-15(22)17(24)18(25)16(23)10-21/h3-6,12,15-18,20-25H,7-11H2,1-2H3/t15-,16-,17-,18-/m1/s1
InChIKeyVLAPCTODTLQQOW-BRSBDYLESA-N
MW417.52 g/mol
LogP-0.49
Rot. Bonds13

About S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate

S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate (PubChem CID 122443000) has the molecular formula C19H31NO7S and a molecular weight of 417.52 g/mol. Its IUPAC name is S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate.

Molecular Properties

Compound NameS-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate
PubChem CID122443000
Molecular FormulaC19H31NO7S
Molecular Weight417.52 g/mol
Exact Mass417.18
IUPAC NameS-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate
SMILESCC(C)C(=O)SCc1ccc(OCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C19H31NO7S/c1-12(2)19(26)28-11-13-3-5-14(6-4-13)27-8-7-20-9-15(22)17(24)18(25)16(23)10-21/h3-6,12,15-18,20-25H,7-11H2,1-2H3/t15-,16-,17-,18-/m1/s1
InChIKeyVLAPCTODTLQQOW-BRSBDYLESA-N
XLogP-0.49
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 5-0.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

S-[[4-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] ethanethioate
CID 122463154
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
S-[[4-[2-[bis[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]-2-(2-methylpropanoylsulfanylmethyl)phenyl]methyl] 2-methylpropanethioate
CID 122651911
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
2-[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 22750171
1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
CID 164773750
2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]acetic acid chloride
CID 71297113
1-[4-[2-(ethylamino)ethoxy]phenyl]butan-2-one
CID 167241747
2-[4-[2-[[(2R)-2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 59970246
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
(2S)-2-amino-3-[4-[2-oxo-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]propanoic acid
CID 172529782
2-[4-[2-[[2-(6-acetamido-3-pyridinyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-N-methylacetamide
CID 23295221

Frequently Asked Questions

What is the IUPAC name of S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The IUPAC name of S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate (CID 122443000) is S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate.
What is the SMILES notation for S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The canonical SMILES for S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate is CC(C)C(=O)SCc1ccc(OCCNC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
The InChIKey is VLAPCTODTLQQOW-BRSBDYLESA-N. The full InChI is InChI=1S/C19H31NO7S/c1-12(2)19(26)28-11-13-3-5-14(6-4-13)27-8-7-20-9-15(22)17(24)18(25)16(23)10-21/h3-6,12,15-18,20-25H,7-11H2,1-2H3/t15-,16-,17-,18-/m1/s1.
What are the key properties of S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate?
S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate has a molecular weight of 417.52 g/mol, XLogP of -0.49, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]methyl] 2-methylpropanethioate is sourced from PubChem (CID 122443000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).