2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid

C13H19NO4 — CID 82314145

IUPAC2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
SMILESCC(C)Oc1ccc(C(O)CNCC(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)18-11-5-3-10(4-6-11)12(15)7-14-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyZKZBXPFBNNQEBQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds7

About 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid

2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid (PubChem CID 82314145) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
PubChem CID82314145
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
SMILESCC(C)Oc1ccc(C(O)CNCC(=O)O)cc1
InChIInChI=1S/C13H19NO4/c1-9(2)18-11-5-3-10(4-6-11)12(15)7-14-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17)
InChIKeyZKZBXPFBNNQEBQ-UHFFFAOYSA-N
XLogP1.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-hydroxy-5-(4-propan-2-yloxyphenyl)pentanoic acid
CID 28945621
2-(4-propan-2-yloxyanilino)acetic acid
CID 28969819
2-amino-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]acetamide;hydrochloride
CID 119328681
(2R)-2-amino-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]propanamide;hydrochloride
CID 119328695
2-[[2-(4-acetamidophenyl)-2-hydroxyethyl]amino]acetic acid
CID 82314595
2-[[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]amino]acetic acid
CID 82315419
N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 111450791
6-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]pyridine-2-carboxylic acid
CID 122053851
1-(4-chlorophenyl)-2-(4-propan-2-yloxyanilino)ethanol
CID 60902136
2-[(1-methylpyrrol-2-yl)methylamino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 111436616
3-[[3-hydroxy-3-(4-propan-2-yloxyphenyl)propyl]-propylamino]propanoic acid
CID 110830650
2-[(3-fluorophenyl)methylamino]-1-(4-propan-2-yloxyphenyl)ethanol
CID 111422221

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid (CID 82314145) is 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid is CC(C)Oc1ccc(C(O)CNCC(=O)O)cc1.
What is the InChIKey of 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid?
The InChIKey is ZKZBXPFBNNQEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)18-11-5-3-10(4-6-11)12(15)7-14-8-13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid?
2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid has a molecular weight of 253.30 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 82314145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).