3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid

C14H19NO3 — CID 117376384

IUPAC3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
SMILESCc1ccc(OCC2CC2)c(C(CN)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-2-5-13(18-8-10-3-4-10)11(6-9)12(7-15)14(16)17/h2,5-6,10,12H,3-4,7-8,15H2,1H3,(H,16,17)
InChIKeyCMKNSBKBKNCRFM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds6

About 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid

3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid (PubChem CID 117376384) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
PubChem CID117376384
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
SMILESCc1ccc(OCC2CC2)c(C(CN)C(=O)O)c1
InChIInChI=1S/C14H19NO3/c1-9-2-5-13(18-8-10-3-4-10)11(6-9)12(7-15)14(16)17/h2,5-6,10,12H,3-4,7-8,15H2,1H3,(H,16,17)
InChIKeyCMKNSBKBKNCRFM-UHFFFAOYSA-N
XLogP1.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid
CID 117340664
2-[2-(cyclopropylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117344706
2-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-hydroxyacetic acid
CID 117379136
(1S)-1-[2-(cyclobutylmethoxy)-5-methylphenyl]ethanamine
CID 79007144
(2S)-2-amino-2-(2-ethoxy-5-methylphenyl)acetic acid
CID 7016959
1-[2-(cyclopropylmethoxy)-5-methylphenyl]cyclopropane-1-carboxylic acid
CID 117367982
(1S)-1-[2-(cyclopropylmethoxy)-4-methylphenyl]ethanamine
CID 78947289
[2-(cyclopropylmethoxy)-5-methylphenyl]boronic acid
CID 43560577
5-amino-2-(2-methoxy-5-methylphenyl)pentanoic acid
CID 112511848
1-[2-(cyclobutylmethoxy)-5-methylphenyl]-2-(methylamino)ethanol
CID 117376905
2-[4-(cyclopropylmethoxy)-3-(3-methylphenyl)phenyl]-4-methylpentanoic acid
CID 58150506
2-(cyclopropylmethoxy)-1,4-dimethylbenzene
CID 160770501

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid (CID 117376384) is 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid is Cc1ccc(OCC2CC2)c(C(CN)C(=O)O)c1.
What is the InChIKey of 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
The InChIKey is CMKNSBKBKNCRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-2-5-13(18-8-10-3-4-10)11(6-9)12(7-15)14(16)17/h2,5-6,10,12H,3-4,7-8,15H2,1H3,(H,16,17).
What are the key properties of 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid?
3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(cyclopropylmethoxy)-5-methylphenyl]propanoic acid is sourced from PubChem (CID 117376384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).