3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid

C13H17NO6 — CID 170879558

IUPAC3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
SMILESCOc1cc(CC(N)C(=O)O)cc(OC)c1OC(C)=O
InChIInChI=1S/C13H17NO6/c1-7(15)20-12-10(18-2)5-8(6-11(12)19-3)4-9(14)13(16)17/h5-6,9H,4,14H2,1-3H3,(H,16,17)
InChIKeyQJFMMMVXUXKMFC-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.58
Rot. Bonds6

About 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid

3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid (PubChem CID 170879558) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid.

Molecular Properties

Compound Name3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
PubChem CID170879558
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid
SMILESCOc1cc(CC(N)C(=O)O)cc(OC)c1OC(C)=O
InChIInChI=1S/C13H17NO6/c1-7(15)20-12-10(18-2)5-8(6-11(12)19-3)4-9(14)13(16)17/h5-6,9H,4,14H2,1-3H3,(H,16,17)
InChIKeyQJFMMMVXUXKMFC-UHFFFAOYSA-N
XLogP0.58
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetyloxy-3-methoxyphenyl)-2-aminopropanoic acid
CID 170879571
(2R,4S)-2-amino-4-[(3,4,5-trimethoxyphenyl)methyl]pentanedioic acid
CID 11099473
2-amino-3-(3,4,5-trimethoxyphenyl)propanamide
CID 116850909
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
(2S)-2-amino-3-(5,6-dimethoxy-3-pyridinyl)propanoic acid
CID 169025372
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
(2S)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869077
(2R)-2-amino-3-(3-hydroxy-5-methoxyphenyl)propanoic acid
CID 39869075

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid?
The IUPAC name of 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid (CID 170879558) is 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid.
What is the SMILES notation for 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid?
The canonical SMILES for 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid is COc1cc(CC(N)C(=O)O)cc(OC)c1OC(C)=O.
What is the InChIKey of 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid?
The InChIKey is QJFMMMVXUXKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-7(15)20-12-10(18-2)5-8(6-11(12)19-3)4-9(14)13(16)17/h5-6,9H,4,14H2,1-3H3,(H,16,17).
What are the key properties of 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid?
3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyloxy-3,5-dimethoxyphenyl)-2-aminopropanoic acid is sourced from PubChem (CID 170879558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).