methyl 2-amino-4-(3,4-dimethylphenyl)butanoate

C13H19NO2 — CID 116851437

IUPACmethyl 2-amino-4-(3,4-dimethylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1ccc(C)c(C)c1
InChIInChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)6-7-12(14)13(15)16-3/h4-5,8,12H,6-7,14H2,1-3H3
InChIKeyXCQMQMAFHDJJHC-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.74
Rot. Bonds4

About methyl 2-amino-4-(3,4-dimethylphenyl)butanoate

methyl 2-amino-4-(3,4-dimethylphenyl)butanoate (PubChem CID 116851437) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 2-amino-4-(3,4-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(3,4-dimethylphenyl)butanoate
PubChem CID116851437
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 2-amino-4-(3,4-dimethylphenyl)butanoate
SMILESCOC(=O)C(N)CCc1ccc(C)c(C)c1
InChIInChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)6-7-12(14)13(15)16-3/h4-5,8,12H,6-7,14H2,1-3H3
InChIKeyXCQMQMAFHDJJHC-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
methyl (2S)-2-amino-4-(4-methoxyphenyl)butanoate
CID 171935110
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl 2-amino-4-(6-methyl-3-pyridinyl)butanoate
CID 175233983
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
2-amino-3-[2-(3,4-dimethylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179434
methyl 2-amino-4-(4,5-dimethoxy-2-methylphenyl)butanoate
CID 116851497
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(3,4-dimethylphenyl)butanoate?
The IUPAC name of methyl 2-amino-4-(3,4-dimethylphenyl)butanoate (CID 116851437) is methyl 2-amino-4-(3,4-dimethylphenyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(3,4-dimethylphenyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(3,4-dimethylphenyl)butanoate is COC(=O)C(N)CCc1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-amino-4-(3,4-dimethylphenyl)butanoate?
The InChIKey is XCQMQMAFHDJJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9-4-5-11(8-10(9)2)6-7-12(14)13(15)16-3/h4-5,8,12H,6-7,14H2,1-3H3.
What are the key properties of methyl 2-amino-4-(3,4-dimethylphenyl)butanoate?
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate has a molecular weight of 221.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(3,4-dimethylphenyl)butanoate is sourced from PubChem (CID 116851437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).