(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride

C12H18ClNO4 — CID 25102586

IUPAC(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
SMILESCOc1ccc(C[C@](C)(N)C(=O)O)cc1OC.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;/h4-6H,7,13H2,1-3H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyMBKUFCLQPYLOCC-YDALLXLXSA-N
MW275.73 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride

(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride (PubChem CID 25102586) has the molecular formula C12H18ClNO4 and a molecular weight of 275.73 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
PubChem CID25102586
Molecular FormulaC12H18ClNO4
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
SMILESCOc1ccc(C[C@](C)(N)C(=O)O)cc1OC.Cl
InChIInChI=1S/C12H17NO4.ClH/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;/h4-6H,7,13H2,1-3H3,(H,14,15);1H/t12-;/m0./s1
InChIKeyMBKUFCLQPYLOCC-YDALLXLXSA-N
XLogP1.47
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride (CID 25102586) is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride is COc1ccc(C[C@](C)(N)C(=O)O)cc1OC.Cl.
What is the InChIKey of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
The InChIKey is MBKUFCLQPYLOCC-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO4.ClH/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;/h4-6H,7,13H2,1-3H3,(H,14,15);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride?
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride has a molecular weight of 275.73 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 25102586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).