3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

C14H21NO4 — CID 25219626

IUPAC3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)8-19-12-5-4-10(6-13(12)18-3)11(15)7-14(16)17/h4-6,9,11H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyAPGHCZOLJGNWBM-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.20
Rot. Bonds7

About 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (PubChem CID 25219626) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
PubChem CID25219626
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OCC(C)C
InChIInChI=1S/C14H21NO4/c1-9(2)8-19-12-5-4-10(6-13(12)18-3)11(15)7-14(16)17/h4-6,9,11H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyAPGHCZOLJGNWBM-UHFFFAOYSA-N
XLogP2.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(5R)-5-amino-5-[3-methoxy-4-(2-methylpropoxy)phenyl]pentanoic acid
CID 165351774
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
(3R)-3-amino-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 776432
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
(2S)-2-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-3,3-dimethylbutanamide
CID 119732110
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
3-amino-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]propanamide
CID 119294135
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid (CID 25219626) is 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is COc1cc(C(N)CC(=O)O)ccc1OCC(C)C.
What is the InChIKey of 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
The InChIKey is APGHCZOLJGNWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(2)8-19-12-5-4-10(6-13(12)18-3)11(15)7-14(16)17/h4-6,9,11H,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid?
3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid is sourced from PubChem (CID 25219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).