(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid

C20H33NO3 — CID 11772019

IUPAC(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CCC(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-16-24-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19(22)23/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyDGAGMTJLEUOLJC-HXUWFJFHSA-N
MW335.49 g/mol
LogP4.55
Rot. Bonds13

About (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid

(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid (PubChem CID 11772019) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
PubChem CID11772019
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CCC(=O)O)cc1
InChIInChI=1S/C20H33NO3/c1-3-4-5-6-7-16-24-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19(22)23/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyDGAGMTJLEUOLJC-HXUWFJFHSA-N
XLogP4.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
[2-(acetyloxymethyl)-2-amino-4-(4-heptoxyphenyl)butyl] acetate
CID 10810592
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
2-amino-2-[2-(4-hexoxyphenyl)ethyl]propane-1,3-diol
CID 11483309
2-amino-2-[2-(4-tridecoxyphenyl)ethyl]propane-1,3-diol
CID 11223128
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
diethyl 2-butyl-2-[2-(4-heptoxyphenyl)ethyl]propanedioate
CID 10812754
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid?
The IUPAC name of (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid (CID 11772019) is (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid.
What is the SMILES notation for (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid?
The canonical SMILES for (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid is CCCCCCCOc1ccc(CC[C@@](C)(N)CCC(=O)O)cc1.
What is the InChIKey of (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid?
The InChIKey is DGAGMTJLEUOLJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H33NO3/c1-3-4-5-6-7-16-24-18-10-8-17(9-11-18)12-14-20(2,21)15-13-19(22)23/h8-11H,3-7,12-16,21H2,1-2H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid?
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid has a molecular weight of 335.49 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid is sourced from PubChem (CID 11772019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).