2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid

C14H18ClNO4 — CID 117482696

IUPAC2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(CC(N)C(=O)O)cc1OC1CCC1
InChIInChI=1S/C14H18ClNO4/c1-19-12-7-10(15)8(5-11(16)14(17)18)6-13(12)20-9-3-2-4-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18)
InChIKeySFIXGSRHYNZRJL-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.23
Rot. Bonds6

About 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid

2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid (PubChem CID 117482696) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid
PubChem CID117482696
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(Cl)c(CC(N)C(=O)O)cc1OC1CCC1
InChIInChI=1S/C14H18ClNO4/c1-19-12-7-10(15)8(5-11(16)14(17)18)6-13(12)20-9-3-2-4-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18)
InChIKeySFIXGSRHYNZRJL-UHFFFAOYSA-N
XLogP2.23
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-chloro-2-cyclopentyloxy-3-methoxyphenyl)propanoic acid
CID 117498947
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)-2-methylpropan-2-amine
CID 117456463
4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)butan-1-amine
CID 117479607
2-amino-3-(3-chloro-2-cyclopropyloxy-5-fluorophenyl)propanoic acid
CID 117436914
2-amino-3-(4,5-dimethoxy-2-propan-2-ylphenyl)propanoic acid
CID 117421669
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 117478084
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117495558
(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7454850
2-amino-3-(5-ethoxy-2,4-dimethoxyphenyl)propanoic acid
CID 117426372
1-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)ethanol
CID 117429947
2-[1-(2-chloro-4,5-dimethoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83943685

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid (CID 117482696) is 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid is COc1cc(Cl)c(CC(N)C(=O)O)cc1OC1CCC1.
What is the InChIKey of 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid?
The InChIKey is SFIXGSRHYNZRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-19-12-7-10(15)8(5-11(16)14(17)18)6-13(12)20-9-3-2-4-9/h6-7,9,11H,2-5,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid?
2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117482696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).