2-[amino-(2-methoxyphenyl)methyl]butanoic acid

C12H17NO3 — CID 116945129

IUPAC2-[amino-(2-methoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccccc1OC
InChIInChI=1S/C12H17NO3/c1-3-8(12(14)15)11(13)9-6-4-5-7-10(9)16-2/h4-8,11H,3,13H2,1-2H3,(H,14,15)
InChIKeyLHAPPSZCGOSCQC-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.81
Rot. Bonds5

About 2-[amino-(2-methoxyphenyl)methyl]butanoic acid

2-[amino-(2-methoxyphenyl)methyl]butanoic acid (PubChem CID 116945129) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[amino-(2-methoxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[amino-(2-methoxyphenyl)methyl]butanoic acid
PubChem CID116945129
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[amino-(2-methoxyphenyl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(N)c1ccccc1OC
InChIInChI=1S/C12H17NO3/c1-3-8(12(14)15)11(13)9-6-4-5-7-10(9)16-2/h4-8,11H,3,13H2,1-2H3,(H,14,15)
InChIKeyLHAPPSZCGOSCQC-UHFFFAOYSA-N
XLogP1.81
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[amino-(2,4-dimethoxyphenyl)methyl]butanoic acid
CID 116945062
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
(1R,2S)-1-amino-1-(2-methoxyphenyl)butan-2-ol
CID 96622527
4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
2-[(2-ethoxyphenyl)-hydroxymethyl]butanoic acid
CID 62397820
(1R)-1-(2-methoxyphenyl)propan-1-amine;hydrochloride
CID 53484779
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
ethyl (3S)-3-amino-3-(2-methoxyphenyl)propanoate;hydrochloride
CID 171220006
(2R)-2-amino-N-[1-(2-methoxyphenyl)propyl]-3,3-dimethylbutanamide
CID 103928736
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
1-amino-1-(2-methoxyphenyl)propan-2-ol;hydrochloride
CID 162343351
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(2-methoxyphenyl)methyl]butanoic acid?
The IUPAC name of 2-[amino-(2-methoxyphenyl)methyl]butanoic acid (CID 116945129) is 2-[amino-(2-methoxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 2-[amino-(2-methoxyphenyl)methyl]butanoic acid?
The canonical SMILES for 2-[amino-(2-methoxyphenyl)methyl]butanoic acid is CCC(C(=O)O)C(N)c1ccccc1OC.
What is the InChIKey of 2-[amino-(2-methoxyphenyl)methyl]butanoic acid?
The InChIKey is LHAPPSZCGOSCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8(12(14)15)11(13)9-6-4-5-7-10(9)16-2/h4-8,11H,3,13H2,1-2H3,(H,14,15).
What are the key properties of 2-[amino-(2-methoxyphenyl)methyl]butanoic acid?
2-[amino-(2-methoxyphenyl)methyl]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(2-methoxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 116945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).