2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid

C13H17NO3 — CID 117115161

IUPAC2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid
SMILESCOC1(c2cccc(CC(N)C(=O)O)c2)CC1
InChIInChI=1S/C13H17NO3/c1-17-13(5-6-13)10-4-2-3-9(7-10)8-11(14)12(15)16/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)
InChIKeySEWIFDRMQRRTOF-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.28
Rot. Bonds5

About 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid

2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid (PubChem CID 117115161) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid
PubChem CID117115161
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid
SMILESCOC1(c2cccc(CC(N)C(=O)O)c2)CC1
InChIInChI=1S/C13H17NO3/c1-17-13(5-6-13)10-4-2-3-9(7-10)8-11(14)12(15)16/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16)
InChIKeySEWIFDRMQRRTOF-UHFFFAOYSA-N
XLogP1.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
2-amino-1-[3-(1-methoxycyclopropyl)phenyl]ethanone
CID 117115504
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid (CID 117115161) is 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid is COC1(c2cccc(CC(N)C(=O)O)c2)CC1.
What is the InChIKey of 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid?
The InChIKey is SEWIFDRMQRRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(5-6-13)10-4-2-3-9(7-10)8-11(14)12(15)16/h2-4,7,11H,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid?
2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid is sourced from PubChem (CID 117115161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).