2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid

C12H17NO5 — CID 66515287

IUPAC2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc([C@@H](N)CO)c1O
InChIInChI=1S/C12H17NO5/c1-2-18-10-4-7(5-11(15)16)3-8(12(10)17)9(13)6-14/h3-4,9,14,17H,2,5-6,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyGUCJLCMIWWATMP-VIFPVBQESA-N
MW255.27 g/mol
LogP0.41
Rot. Bonds6

About 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid

2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid (PubChem CID 66515287) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid
PubChem CID66515287
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid
SMILESCCOc1cc(CC(=O)O)cc([C@@H](N)CO)c1O
InChIInChI=1S/C12H17NO5/c1-2-18-10-4-7(5-11(15)16)3-8(12(10)17)9(13)6-14/h3-4,9,14,17H,2,5-6,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeyGUCJLCMIWWATMP-VIFPVBQESA-N
XLogP0.41
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(1S)-1-amino-2-hydroxyethyl]-3-hydroxyphenyl]acetic acid
CID 66514515
4-[(1R)-1-amino-2-hydroxyethyl]-2-bromo-6-ethoxyphenol
CID 66516017
2-[4-(aminomethyl)-2-ethoxyphenyl]acetic acid
CID 141481719
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-[3-[(1S)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl]acetic acid
CID 66514499
2-[(1S)-1-amino-2-hydroxyethyl]-6-bromo-4-ethylphenol
CID 66515348
2-[(1S)-1-amino-2-hydroxyethyl]-6-methoxy-4-methylphenol
CID 55277238
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
2-amino-2-(4-chloro-2-ethoxy-5-fluorophenyl)ethanol
CID 83895823
4-(2-aminopropyl)-2-bromo-6-ethoxyphenol
CID 79020961
4-(3-aminobutyl)-2-bromo-6-ethoxyphenol
CID 83954219

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid (CID 66515287) is 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid is CCOc1cc(CC(=O)O)cc([C@@H](N)CO)c1O.
What is the InChIKey of 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid?
The InChIKey is GUCJLCMIWWATMP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-18-10-4-7(5-11(15)16)3-8(12(10)17)9(13)6-14/h3-4,9,14,17H,2,5-6,13H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid?
2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid has a molecular weight of 255.27 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-amino-2-hydroxyethyl]-5-ethoxy-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 66515287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).