methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate

C14H21NO2 — CID 54568880

IUPACmethyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(C)(C)C(N)Cc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)9-12(15)14(2,3)13(16)17-4/h5-8,12H,9,15H2,1-4H3
InChIKeyZVUYDCADACMPFG-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate

methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate (PubChem CID 54568880) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate
PubChem CID54568880
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate
SMILESCOC(=O)C(C)(C)C(N)Cc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)9-12(15)14(2,3)13(16)17-4/h5-8,12H,9,15H2,1-4H3
InChIKeyZVUYDCADACMPFG-UHFFFAOYSA-N
XLogP2.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-4-(3-methoxyphenyl)-2,2-dimethylbutanoate
CID 10934376
ethyl (2R)-2-amino-3-(3-methylphenyl)propanoate
CID 92959953
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
methyl 2-[(2-aminopentanoylamino)methyl]-3-(3-methylphenyl)propanoate
CID 119320341
[3-methoxy-3-methyl-1-(3-methylphenyl)butan-2-yl]hydrazine
CID 105245324
4-methoxy-N,4-dimethyl-1-(3-methylphenyl)pentan-2-amine
CID 103024872
methyl 3-amino-2,2-dimethyl-3-(4-methyl-2-pyridinyl)propanoate
CID 165351369
[1-(3,5-dimethylphenyl)-3-(3-methylphenyl)propan-2-yl]hydrazine
CID 105208894
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate?
The IUPAC name of methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate (CID 54568880) is methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate.
What is the SMILES notation for methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate?
The canonical SMILES for methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate is COC(=O)C(C)(C)C(N)Cc1cccc(C)c1.
What is the InChIKey of methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate?
The InChIKey is ZVUYDCADACMPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-6-5-7-11(8-10)9-12(15)14(2,3)13(16)17-4/h5-8,12H,9,15H2,1-4H3.
What are the key properties of methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate?
methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2,2-dimethyl-4-(3-methylphenyl)butanoate is sourced from PubChem (CID 54568880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).