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

C11H14ClNO3 — CID 84802119

IUPAC3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(C)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-6-3-8(12)10(16-2)4-7(6)9(13)5-11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyBPCANDOKOGCBHC-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.13
Rot. Bonds4

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

3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid (PubChem CID 84802119) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
PubChem CID84802119
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)c(C)cc1Cl
InChIInChI=1S/C11H14ClNO3/c1-6-3-8(12)10(16-2)4-7(6)9(13)5-11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15)
InChIKeyBPCANDOKOGCBHC-UHFFFAOYSA-N
XLogP2.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(3-chloro-4-methoxyphenyl)propanoic acid
CID 6484258
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
3-amino-3-(4-fluoro-2,5-dimethoxyphenyl)propanoic acid
CID 117359297
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
3-amino-3-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 116850956
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-[5-(2,6-dimethylphenyl)-2-methoxyphenyl]propanoic acid
CID 135367082

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid (CID 84802119) is 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid is COc1cc(C(N)CC(=O)O)c(C)cc1Cl.
What is the InChIKey of 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid?
The InChIKey is BPCANDOKOGCBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-6-3-8(12)10(16-2)4-7(6)9(13)5-11(14)15/h3-4,9H,5,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid?
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid has a molecular weight of 243.69 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 84802119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).