3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid

C13H17NO4 — CID 117381015

IUPAC3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)ccc1OC1CC1
InChIInChI=1S/C13H17NO4/c1-17-12-6-8(10(7-14)13(15)16)2-5-11(12)18-9-3-4-9/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyIVAXZAFFNKDTEJ-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.36
Rot. Bonds6

About 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid

3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid (PubChem CID 117381015) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
PubChem CID117381015
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)ccc1OC1CC1
InChIInChI=1S/C13H17NO4/c1-17-12-6-8(10(7-14)13(15)16)2-5-11(12)18-9-3-4-9/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,16)
InChIKeyIVAXZAFFNKDTEJ-UHFFFAOYSA-N
XLogP1.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117475989
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
3-amino-2-(4-methoxy-3-methylphenyl)propanoic acid
CID 22339839
2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 77129521
(2S)-2-amino-2-(4-cyclopentyloxy-3-methoxyphenyl)acetic acid
CID 66513349
3-amino-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 82394258
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
CID 117426162
2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetic acid
CID 117475980
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
3-amino-3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propanoic acid
CID 117476009

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid (CID 117381015) is 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid is COc1cc(C(CN)C(=O)O)ccc1OC1CC1.
What is the InChIKey of 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid?
The InChIKey is IVAXZAFFNKDTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12-6-8(10(7-14)13(15)16)2-5-11(12)18-9-3-4-9/h2,5-6,9-10H,3-4,7,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid?
3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-cyclopropyloxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117381015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).