3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid

C12H17NO4 — CID 117350559

IUPAC3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1ccc(OC)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-7-8-3-4-11(17-2)9(5-8)10(13)6-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyRTCHNBIJANDSCI-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.32
Rot. Bonds6

About 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid

3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117350559) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
PubChem CID117350559
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1ccc(OC)c(C(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-16-7-8-3-4-11(17-2)9(5-8)10(13)6-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyRTCHNBIJANDSCI-UHFFFAOYSA-N
XLogP1.32
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[2-methoxy-5-(methoxymethyl)phenyl]ethanol
CID 83885403
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082
3-amino-3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 117401252
2-[2-methoxy-5-(methoxymethyl)phenyl]propan-1-amine
CID 83884513
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
(4-methoxy-3-propan-2-ylphenyl)methyl 2-aminopropanoate
CID 112510480
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
2-[(4-methoxy-3-propan-2-ylphenyl)methoxy]acetic acid
CID 94769293
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-(5-amino-2-methoxyphenyl)butanoic acid
CID 84676824
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid (CID 117350559) is 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid is COCc1ccc(OC)c(C(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is RTCHNBIJANDSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-7-8-3-4-11(17-2)9(5-8)10(13)6-12(14)15/h3-5,10H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid?
3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-methoxy-5-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117350559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).