2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid

C18H29NO4 — CID 150161464

IUPAC2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid
SMILESCCOc1ccc(OCC)c(CC(CC)CC(C)(N)C(=O)O)c1
InChIInChI=1S/C18H29NO4/c1-5-13(12-18(4,19)17(20)21)10-14-11-15(22-6-2)8-9-16(14)23-7-3/h8-9,11,13H,5-7,10,12,19H2,1-4H3,(H,20,21)
InChIKeyFHNIOOTVTHUMNL-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.24
Rot. Bonds10

About 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid

2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid (PubChem CID 150161464) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid
PubChem CID150161464
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid
SMILESCCOc1ccc(OCC)c(CC(CC)CC(C)(N)C(=O)O)c1
InChIInChI=1S/C18H29NO4/c1-5-13(12-18(4,19)17(20)21)10-14-11-15(22-6-2)8-9-16(14)23-7-3/h8-9,11,13H,5-7,10,12,19H2,1-4H3,(H,20,21)
InChIKeyFHNIOOTVTHUMNL-UHFFFAOYSA-N
XLogP3.24
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-6-(2,5-diethoxyphenyl)-2,4-dimethylhexanoic acid
CID 150822289
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 150246943
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
2-amino-5-(2,6-diethoxyphenyl)-2,4-dimethylpentanoic acid
CID 151267584
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
ethyl 2-amino-3-(2,4-diethoxyphenyl)propanoate
CID 170885142
2-amino-2,4-dimethyl-7-(2,3,4-triethoxyphenyl)heptanoic acid
CID 150769283
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
2-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 170879238
2-amino-4-ethyl-7-(2-fluorophenyl)-2-methylheptanoic acid
CID 150762260
2-(aminomethyl)-3-(4-ethoxy-2-ethylphenyl)propan-1-ol
CID 83941663
2-amino-4-ethyl-2-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 151160778

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid?
The IUPAC name of 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid (CID 150161464) is 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid.
What is the SMILES notation for 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid?
The canonical SMILES for 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid is CCOc1ccc(OCC)c(CC(CC)CC(C)(N)C(=O)O)c1.
What is the InChIKey of 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid?
The InChIKey is FHNIOOTVTHUMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-13(12-18(4,19)17(20)21)10-14-11-15(22-6-2)8-9-16(14)23-7-3/h8-9,11,13H,5-7,10,12,19H2,1-4H3,(H,20,21).
What are the key properties of 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid?
2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid is sourced from PubChem (CID 150161464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).