5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid

C26H45NO7S — CID 21458673

IUPAC5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCC(CC(O)C(N)CC(Cc1ccc(C(C)(C)C)c(OCC(O)CS(C)(=O)=O)c1)C(C)C)C(=O)O
InChIInChI=1S/C26H45NO7S/c1-16(2)19(13-22(27)23(29)10-17(3)25(30)31)11-18-8-9-21(26(4,5)6)24(12-18)34-14-20(28)15-35(7,32)33/h8-9,12,16-17,19-20,22-23,28-29H,10-11,13-15,27H2,1-7H3,(H,30,31)
InChIKeyFBLKPEFPJPIZPZ-UHFFFAOYSA-N
MW515.71 g/mol
LogP2.77
Rot. Bonds14

About 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid

5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (PubChem CID 21458673) has the molecular formula C26H45NO7S and a molecular weight of 515.71 g/mol. Its IUPAC name is 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.

Molecular Properties

Compound Name5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
PubChem CID21458673
Molecular FormulaC26H45NO7S
Molecular Weight515.71 g/mol
Exact Mass515.29
IUPAC Name5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCC(CC(O)C(N)CC(Cc1ccc(C(C)(C)C)c(OCC(O)CS(C)(=O)=O)c1)C(C)C)C(=O)O
InChIInChI=1S/C26H45NO7S/c1-16(2)19(13-22(27)23(29)10-17(3)25(30)31)11-18-8-9-21(26(4,5)6)24(12-18)34-14-20(28)15-35(7,32)33/h8-9,12,16-17,19-20,22-23,28-29H,10-11,13-15,27H2,1-7H3,(H,30,31)
InChIKeyFBLKPEFPJPIZPZ-UHFFFAOYSA-N
XLogP2.77
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458758
(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865757
(2R,4S,5S,7S)-5-amino-7-[[3-(2-amino-2-oxoethoxy)-4-tert-butylphenyl]methyl]-N-butyl-4-hydroxy-2,8-dimethylnonanamide;hydrochloride
CID 45263616
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutoxy)phenyl]methyl]-2,8-dimethylnonanoic acid
CID 22865673
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanoic acid
CID 22865675
(2R,4S,5S,7S)-5-amino-7-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865669
(4S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69124922
5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 69125889
(2R,4S,5S,7S)-7-[(4-tert-butyl-3-hydroxyphenyl)methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865841
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[3-(3-methoxypropoxy)-4-(3-sulfonylbutoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoic acid
CID 87931410
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;2,3-dihydroxybutanedioic acid
CID 46869669

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The IUPAC name of 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (CID 21458673) is 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.
What is the SMILES notation for 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The canonical SMILES for 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is CC(CC(O)C(N)CC(Cc1ccc(C(C)(C)C)c(OCC(O)CS(C)(=O)=O)c1)C(C)C)C(=O)O.
What is the InChIKey of 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The InChIKey is FBLKPEFPJPIZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO7S/c1-16(2)19(13-22(27)23(29)10-17(3)25(30)31)11-18-8-9-21(26(4,5)6)24(12-18)34-14-20(28)15-35(7,32)33/h8-9,12,16-17,19-20,22-23,28-29H,10-11,13-15,27H2,1-7H3,(H,30,31).
What are the key properties of 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid has a molecular weight of 515.71 g/mol, XLogP of 2.77, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is sourced from PubChem (CID 21458673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).