4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid

C13H19NO4 — CID 66096873

IUPAC4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
SMILESCOc1cccc(C(CC(=O)O)C(C)N)c1OC
InChIInChI=1S/C13H19NO4/c1-8(14)10(7-12(15)16)9-5-4-6-11(17-2)13(9)18-3/h4-6,8,10H,7,14H2,1-3H3,(H,15,16)
InChIKeyBOEWWTKTOLHBHB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.61
Rot. Bonds6

About 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid

4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid (PubChem CID 66096873) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
PubChem CID66096873
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid
SMILESCOc1cccc(C(CC(=O)O)C(C)N)c1OC
InChIInChI=1S/C13H19NO4/c1-8(14)10(7-12(15)16)9-5-4-6-11(17-2)13(9)18-3/h4-6,8,10H,7,14H2,1-3H3,(H,15,16)
InChIKeyBOEWWTKTOLHBHB-UHFFFAOYSA-N
XLogP1.61
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
4-fluoro-3-(2-methoxyphenyl)pentanoic acid
CID 115035494
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
(3R)-3-amino-3-(3-methoxy-2-propoxyphenyl)propanoic acid
CID 9152418
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
4-amino-3-(3-chloro-4-methoxyphenyl)pentanoic acid
CID 66098134
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid?
The IUPAC name of 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid (CID 66096873) is 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid.
What is the SMILES notation for 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid?
The canonical SMILES for 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid is COc1cccc(C(CC(=O)O)C(C)N)c1OC.
What is the InChIKey of 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid?
The InChIKey is BOEWWTKTOLHBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(14)10(7-12(15)16)9-5-4-6-11(17-2)13(9)18-3/h4-6,8,10H,7,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid?
4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,3-dimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 66096873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).