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

C25H41NO6 — CID 21458758

IUPAC5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCOC(=O)COc1cc(CC(CC(N)C(O)CC(C)C(=O)O)C(C)C)ccc1C(C)(C)C
InChIInChI=1S/C25H41NO6/c1-15(2)18(13-20(26)21(27)10-16(3)24(29)30)11-17-8-9-19(25(4,5)6)22(12-17)32-14-23(28)31-7/h8-9,12,15-16,18,20-21,27H,10-11,13-14,26H2,1-7H3,(H,29,30)
InChIKeyKWBNIXBLTJDDJR-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.54
Rot. Bonds12

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

5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (PubChem CID 21458758) has the molecular formula C25H41NO6 and a molecular weight of 451.60 g/mol. Its IUPAC name is 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.

Molecular Properties

Compound Name5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
PubChem CID21458758
Molecular FormulaC25H41NO6
Molecular Weight451.60 g/mol
Exact Mass451.29
IUPAC Name5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
SMILESCOC(=O)COc1cc(CC(CC(N)C(O)CC(C)C(=O)O)C(C)C)ccc1C(C)(C)C
InChIInChI=1S/C25H41NO6/c1-15(2)18(13-20(26)21(27)10-16(3)24(29)30)11-17-8-9-19(25(4,5)6)22(12-17)32-14-23(28)31-7/h8-9,12,15-16,18,20-21,27H,10-11,13-14,26H2,1-7H3,(H,29,30)
InChIKeyKWBNIXBLTJDDJR-UHFFFAOYSA-N
XLogP3.54
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5S,7S)-5-amino-7-[[4-tert-butyl-3-(pyridin-4-ylmethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 22865757
5-amino-7-[[4-tert-butyl-3-(2-hydroxy-3-methylsulfonylpropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid
CID 21458673
(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
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
5-amino-4-hydroxy-N-(3-hydroxypropyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
CID 74071191
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The IUPAC name of 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid (CID 21458758) is 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid.
What is the SMILES notation for 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The canonical SMILES for 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is COC(=O)COc1cc(CC(CC(N)C(O)CC(C)C(=O)O)C(C)C)ccc1C(C)(C)C.
What is the InChIKey of 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
The InChIKey is KWBNIXBLTJDDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO6/c1-15(2)18(13-20(26)21(27)10-16(3)24(29)30)11-17-8-9-19(25(4,5)6)22(12-17)32-14-23(28)31-7/h8-9,12,15-16,18,20-21,27H,10-11,13-14,26H2,1-7H3,(H,29,30).
What are the key properties of 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid?
5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid has a molecular weight of 451.60 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-[[4-tert-butyl-3-(2-methoxy-2-oxoethoxy)phenyl]methyl]-4-hydroxy-2,8-dimethylnonanoic acid is sourced from PubChem (CID 21458758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).