3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid

C12H16ClNO3 — CID 4021596

IUPAC3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
SMILESCCOc1cc(C)c(Cl)cc1C(N)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-17-11-4-7(2)9(13)5-8(11)10(14)6-12(15)16/h4-5,10H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyQECPHZDPUAZLIK-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.52
Rot. Bonds5

About 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid

3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid (PubChem CID 4021596) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
PubChem CID4021596
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
SMILESCCOc1cc(C)c(Cl)cc1C(N)CC(=O)O
InChIInChI=1S/C12H16ClNO3/c1-3-17-11-4-7(2)9(13)5-8(11)10(14)6-12(15)16/h4-5,10H,3,6,14H2,1-2H3,(H,15,16)
InChIKeyQECPHZDPUAZLIK-UHFFFAOYSA-N
XLogP2.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
3-(5-chloro-2-methoxy-4-methylphenyl)-4-methylpentanoic acid
CID 82306007
2-amino-1-(5-chloro-2-ethoxy-4-methylphenyl)-4-(dimethylamino)butan-1-ol
CID 83937610
2-[2-(5-chloro-2-ethoxy-4-methylphenyl)propyl]propane-1,3-diamine
CID 83937594
3-(2-chloro-4,5-diethoxyphenyl)butanoic acid
CID 83959381
1-(2-ethoxy-4,5-dimethylphenyl)ethane-1,2-diamine
CID 66516824
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
(1R)-1-(5-chloro-2-methoxy-4-methylphenyl)ethane-1,2-diamine
CID 66517766
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid (CID 4021596) is 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid is CCOc1cc(C)c(Cl)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid?
The InChIKey is QECPHZDPUAZLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-17-11-4-7(2)9(13)5-8(11)10(14)6-12(15)16/h4-5,10H,3,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid?
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid is sourced from PubChem (CID 4021596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).