2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid

C16H25NO6 — CID 151028605

IUPAC2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1cc(O)c(O)c(O)c1O)CC(C)(N)C(=O)O
InChIInChI=1S/C16H25NO6/c1-3-9(8-16(2,17)15(22)23)5-4-6-10-7-11(18)13(20)14(21)12(10)19/h7,9,18-21H,3-6,8,17H2,1-2H3,(H,22,23)
InChIKeyLZOOGPGGVGZQHK-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.05
Rot. Bonds8

About 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid

2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid (PubChem CID 151028605) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid
PubChem CID151028605
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1cc(O)c(O)c(O)c1O)CC(C)(N)C(=O)O
InChIInChI=1S/C16H25NO6/c1-3-9(8-16(2,17)15(22)23)5-4-6-10-7-11(18)13(20)14(21)12(10)19/h7,9,18-21H,3-6,8,17H2,1-2H3,(H,22,23)
InChIKeyLZOOGPGGVGZQHK-UHFFFAOYSA-N
XLogP2.05
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 52.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrafluorophenyl)heptanoic acid
CID 150176486
2-amino-4-ethyl-7-(2-fluorophenyl)-2-methylheptanoic acid
CID 150762260
2-amino-7-(3,5-dimethoxyphenyl)-4-ethyl-2-methylheptanoic acid
CID 150561865
2-amino-4-ethyl-2-methyl-7-[2-(trifluoromethoxy)phenyl]heptanoic acid
CID 152742384
2-amino-4-ethyl-2-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 151160778
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
(2S)-2-amino-4-ethyl-2-methylhexanoic acid;benzenesulfonic acid
CID 86608884
2-amino-4-[(2,5-diethoxyphenyl)methyl]-2-methylhexanoic acid
CID 150161464
2-amino-2,4-dimethyl-7-(2,4,6-trimethylphenyl)heptanoic acid
CID 151766679
2-amino-2-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 150251165
2-amino-2-methyl-4-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 150246943

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid?
The IUPAC name of 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid (CID 151028605) is 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid.
What is the SMILES notation for 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid?
The canonical SMILES for 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid is CCC(CCCc1cc(O)c(O)c(O)c1O)CC(C)(N)C(=O)O.
What is the InChIKey of 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid?
The InChIKey is LZOOGPGGVGZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-3-9(8-16(2,17)15(22)23)5-4-6-10-7-11(18)13(20)14(21)12(10)19/h7,9,18-21H,3-6,8,17H2,1-2H3,(H,22,23).
What are the key properties of 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid?
2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.05, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-2-methyl-7-(2,3,4,5-tetrahydroxyphenyl)heptanoic acid is sourced from PubChem (CID 151028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).