(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine

C20H28N2O4 — CID 70584802

IUPAC(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.COc1ccc(C[C@](C)(N)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4.C8H11N/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;1-7(9)8-5-3-2-4-6-8/h4-6H,7,13H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t12-;/m0./s1
InChIKeyBAMMREWHBNGCEX-YDALLXLXSA-N
MW360.45 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine

(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine (PubChem CID 70584802) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
PubChem CID70584802
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine
SMILESCC(N)c1ccccc1.COc1ccc(C[C@](C)(N)C(=O)O)cc1OC
InChIInChI=1S/C12H17NO4.C8H11N/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;1-7(9)8-5-3-2-4-6-8/h4-6H,7,13H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t12-;/m0./s1
InChIKeyBAMMREWHBNGCEX-YDALLXLXSA-N
XLogP2.75
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656
(2S)-2-amino-3-(4-borono-3-methoxyphenyl)-2-methylpropanoic acid
CID 166544630
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;hydrochloride
CID 154832939
2-[(3,4-dimethoxyphenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973824
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
CID 175721011
(2S)-2-amino-3-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
CID 165351752
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
3-(3,4-dimethoxyphenyl)-2-phenylpropanehydrazide
CID 12722073
(2R)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpropanimidamide
CID 6341030
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide;hydrochloride
CID 119948750
(2S)-2-amino-3-(3-borono-4-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 171439716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine?
The IUPAC name of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine (CID 70584802) is (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine?
The canonical SMILES for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine is CC(N)c1ccccc1.COc1ccc(C[C@](C)(N)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine?
The InChIKey is BAMMREWHBNGCEX-YDALLXLXSA-N. The full InChI is InChI=1S/C12H17NO4.C8H11N/c1-12(13,11(14)15)7-8-4-5-9(16-2)10(6-8)17-3;1-7(9)8-5-3-2-4-6-8/h4-6H,7,13H2,1-3H3,(H,14,15);2-7H,9H2,1H3/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine?
(2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine has a molecular weight of 360.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid;1-phenylethanamine is sourced from PubChem (CID 70584802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).