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

C13H17NO5 — CID 117421344

IUPAC2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)ccc1OC1COC1
InChIInChI=1S/C13H17NO5/c1-17-12-5-8(4-10(14)13(15)16)2-3-11(12)19-9-6-18-7-9/h2-3,5,9-10H,4,6-7,14H2,1H3,(H,15,16)
InChIKeyJCDNWVLTCRTEDZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.43
Rot. Bonds6

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

2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid (PubChem CID 117421344) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
PubChem CID117421344
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid
SMILESCOc1cc(CC(N)C(=O)O)ccc1OC1COC1
InChIInChI=1S/C13H17NO5/c1-17-12-5-8(4-10(14)13(15)16)2-3-11(12)19-9-6-18-7-9/h2-3,5,9-10H,4,6-7,14H2,1H3,(H,15,16)
InChIKeyJCDNWVLTCRTEDZ-UHFFFAOYSA-N
XLogP0.43
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431915
3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-[4-(cyclopropylmethoxy)-3-methoxyphenyl]propanoic acid
CID 117417115
2-[4-methoxy-3-(oxetan-3-yloxy)phenyl]acetic acid
CID 115004769
2-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 170879775
(2S)-2-amino-3-(4-chloro-3-methoxyphenyl)propanoic acid
CID 57319937
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
(2S)-2-amino-3-[3-methoxy-4-(2-phenylethylamino)phenyl]propanoic acid
CID 66908446
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)propanamide
CID 66750690

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid (CID 117421344) is 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid is COc1cc(CC(N)C(=O)O)ccc1OC1COC1.
What is the InChIKey of 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid?
The InChIKey is JCDNWVLTCRTEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-12-5-8(4-10(14)13(15)16)2-3-11(12)19-9-6-18-7-9/h2-3,5,9-10H,4,6-7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid?
2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-methoxy-4-(oxetan-3-yloxy)phenyl]propanoic acid is sourced from PubChem (CID 117421344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).