2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid

C17H27NO5 — CID 150246943

IUPAC2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
SMILESCCC(Cc1ccc(OC)c(OC)c1OC)CC(C)(N)C(=O)O
InChIInChI=1S/C17H27NO5/c1-6-11(10-17(2,18)16(19)20)9-12-7-8-13(21-3)15(23-5)14(12)22-4/h7-8,11H,6,9-10,18H2,1-5H3,(H,19,20)
InChIKeyFYSDRKRTMZVCND-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.47
Rot. Bonds9

About 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid

2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid (PubChem CID 150246943) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
PubChem CID150246943
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Name2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
SMILESCCC(Cc1ccc(OC)c(OC)c1OC)CC(C)(N)C(=O)O
InChIInChI=1S/C17H27NO5/c1-6-11(10-17(2,18)16(19)20)9-12-7-8-13(21-3)15(23-5)14(12)22-4/h7-8,11H,6,9-10,18H2,1-5H3,(H,19,20)
InChIKeyFYSDRKRTMZVCND-UHFFFAOYSA-N
XLogP2.47
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid
CID 150161464
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
CID 24754535
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
2-amino-3-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385932
2-amino-7-(3,5-dimethoxyphenyl)-4-ethyl-2-methylheptanoic acid
CID 150561865
2-amino-2,4-dimethyl-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 151789333
2-(6-ethyl-2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 117352963
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
CID 65054790
(2S)-2-amino-3-(2,3-dimethoxyphenyl)propanoic acid
CID 40616340
N-(2-amino-2-methylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide;hydrochloride
CID 119630582

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid (CID 150246943) is 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid is CCC(Cc1ccc(OC)c(OC)c1OC)CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
The InChIKey is FYSDRKRTMZVCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-11(10-17(2,18)16(19)20)9-12-7-8-13(21-3)15(23-5)14(12)22-4/h7-8,11H,6,9-10,18H2,1-5H3,(H,19,20).
What are the key properties of 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid?
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 150246943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).