3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride

C11H16ClNO4 — CID 155888018

IUPAC3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1cc(OC)cc(C(N)CC(=O)O)c1.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H
InChIKeyKHOXCFRQQWIJDU-UHFFFAOYSA-N
MW261.70 g/mol
LogP1.60
Rot. Bonds5

About 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride

3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride (PubChem CID 155888018) has the molecular formula C11H16ClNO4 and a molecular weight of 261.70 g/mol. Its IUPAC name is 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
PubChem CID155888018
Molecular FormulaC11H16ClNO4
Molecular Weight261.70 g/mol
Exact Mass261.08
IUPAC Name3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
SMILESCOc1cc(OC)cc(C(N)CC(=O)O)c1.Cl
InChIInChI=1S/C11H15NO4.ClH/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H
InChIKeyKHOXCFRQQWIJDU-UHFFFAOYSA-N
XLogP1.60
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(3-chloro-5-methoxyphenyl)propanoic acid;hydrochloride
CID 122714136
(3S)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059837
(3R)-3-amino-3-(3,5-dimethoxyphenyl)propanamide
CID 29059840
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
3-amino-3-(3,5-dimethoxy-2-methylphenyl)propanoic acid
CID 117350570
(3S)-3-amino-3-(3,5-dihydroxyphenyl)propanoic acid
CID 55273061
(3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
CID 670404
(3R)-3-acetamido-3-(3,5-dimethoxyphenyl)propanoic acid
CID 63650220
3-amino-3-(4-bromo-3-methoxy-5-methylphenyl)propanoic acid
CID 84814222
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride?
The IUPAC name of 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride (CID 155888018) is 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride?
The canonical SMILES for 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride is COc1cc(OC)cc(C(N)CC(=O)O)c1.Cl.
What is the InChIKey of 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride?
The InChIKey is KHOXCFRQQWIJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4.ClH/c1-15-8-3-7(4-9(5-8)16-2)10(12)6-11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H.
What are the key properties of 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride?
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride has a molecular weight of 261.70 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride is sourced from PubChem (CID 155888018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).