2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate

C17H27NO6 — CID 143657179

IUPAC2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate
SMILESCc1ccc(CCC(O)C(O)C(N)C(=O)OCCOCCO)cc1
InChIInChI=1S/C17H27NO6/c1-12-2-4-13(5-3-12)6-7-14(20)16(21)15(18)17(22)24-11-10-23-9-8-19/h2-5,14-16,19-21H,6-11,18H2,1H3
InChIKeyGNLRBEBKSYCGNB-UHFFFAOYSA-N
MW341.40 g/mol
LogP-0.47
Rot. Bonds11

About 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate

2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate (PubChem CID 143657179) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate
PubChem CID143657179
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate
SMILESCc1ccc(CCC(O)C(O)C(N)C(=O)OCCOCCO)cc1
InChIInChI=1S/C17H27NO6/c1-12-2-4-13(5-3-12)6-7-14(20)16(21)15(18)17(22)24-11-10-23-9-8-19/h2-5,14-16,19-21H,6-11,18H2,1H3
InChIKeyGNLRBEBKSYCGNB-UHFFFAOYSA-N
XLogP-0.47
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-methylphenyl)pentoxy]ethanol
CID 57171652
[3-[2-methyl-4-(4-methylphenyl)butanoyl]oxy-2-oxopropyl] 2-methyl-4-(4-methylphenyl)butanoate
CID 168884695
5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
2-[2-(2-aminoethoxy)ethoxy]-4-(4-methylphenyl)butanoic acid
CID 82352836
butyl 2-amino-3-hydroxy-5-phenylpentanoate
CID 152627714
(3-ethoxy-2-oxopropyl) 2-methyl-4-(4-methylphenyl)butanoate
CID 170220893
2-(2-hydroxyethoxy)ethyl (2S)-2-aminopropanoate
CID 131864159
2-amino-3-hydroxy-N-[2-(4-methylphenyl)ethyl]propanamide
CID 115180033
2-(2-hydroxyethoxy)ethyl 3-(4-aminophenyl)propanoate
CID 61316404
bis[2-(2-hydroxyethoxy)ethyl] 2,3-dihydroxybutanedioate
CID 175191375
1,1-diethoxy-4-(4-methylphenyl)butan-2-ol
CID 101485666
(3S)-3-amino-5-(4-methylphenyl)pentanoic acid
CID 174696804

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate (CID 143657179) is 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate is Cc1ccc(CCC(O)C(O)C(N)C(=O)OCCOCCO)cc1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate?
The InChIKey is GNLRBEBKSYCGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-12-2-4-13(5-3-12)6-7-14(20)16(21)15(18)17(22)24-11-10-23-9-8-19/h2-5,14-16,19-21H,6-11,18H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate?
2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate has a molecular weight of 341.40 g/mol, XLogP of -0.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2-amino-3,4-dihydroxy-6-(4-methylphenyl)hexanoate is sourced from PubChem (CID 143657179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).