(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid

C11H14ClNO4 — CID 63632709

IUPAC(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H14ClNO4/c1-16-8-4-3-6(7(13)5-9(14)15)10(12)11(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyILCYKZYSUNZCOK-SSDOTTSWSA-N
MW259.69 g/mol
LogP1.83
Rot. Bonds5

About (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid

(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid (PubChem CID 63632709) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
PubChem CID63632709
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C11H14ClNO4/c1-16-8-4-3-6(7(13)5-9(14)15)10(12)11(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyILCYKZYSUNZCOK-SSDOTTSWSA-N
XLogP1.83
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
5-amino-3-methyl-5-(2,3,4-trimethoxyphenyl)pentanoic acid
CID 62942194
methyl (2S)-2-amino-2-(2-chloro-3,4-dimethoxyphenyl)acetate;hydrochloride
CID 171202030
3-amino-3-(3-methoxy-2,4-dimethylphenyl)propanoic acid
CID 117319634
(3S)-3-amino-3-(2,3,4-trimethoxyphenyl)propanamide
CID 29059945
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 171221538
3-amino-3-(7-methoxy-1-benzothiophen-4-yl)propanoic acid
CID 117381131
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117464426
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid (CID 63632709) is (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid is COc1ccc([C@H](N)CC(=O)O)c(Cl)c1OC.
What is the InChIKey of (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is ILCYKZYSUNZCOK-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-16-8-4-3-6(7(13)5-9(14)15)10(12)11(8)17-2/h3-4,7H,5,13H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid?
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 259.69 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 63632709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).