3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid

C13H19NO4 — CID 117385801

IUPAC3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid
SMILESCOCC(OC)c1ccccc1C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-17-8-12(18-2)10-6-4-3-5-9(10)11(14)7-13(15)16/h3-6,11-12H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyFUYIOFJCQKNLOD-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.50
Rot. Bonds7

About 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid

3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid (PubChem CID 117385801) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid
PubChem CID117385801
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid
SMILESCOCC(OC)c1ccccc1C(N)CC(=O)O
InChIInChI=1S/C13H19NO4/c1-17-8-12(18-2)10-6-4-3-5-9(10)11(14)7-13(15)16/h3-6,11-12H,7-8,14H2,1-2H3,(H,15,16)
InChIKeyFUYIOFJCQKNLOD-UHFFFAOYSA-N
XLogP1.50
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,2-dimethoxyethyl)phenyl]-2-hydroxyacetic acid
CID 117353042
3-[2-(1,2-dimethoxyethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117420017
4-[2-(1,2-dimethoxyethyl)phenyl]butanoic acid
CID 117383892
3-(2-bromophenyl)-3-methoxypropanoic acid
CID 83844316
3-(1,2-dimethoxyethyl)phthalic acid
CID 56995975
3-methoxy-3-phenylpropanoic acid
CID 13379217
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
CID 55297682
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117350559
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
2-(1,2-dimethoxyethyl)benzaldehyde
CID 117275927
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid (CID 117385801) is 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid is COCC(OC)c1ccccc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid?
The InChIKey is FUYIOFJCQKNLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-8-12(18-2)10-6-4-3-5-9(10)11(14)7-13(15)16/h3-6,11-12H,7-8,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid?
3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(1,2-dimethoxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 117385801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).