(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate

C16H25NO2 — CID 94275984

IUPAC(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](N)CC(C)C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-10(2)6-15(17)16(18)19-9-14-12(4)7-11(3)8-13(14)5/h7-8,10,15H,6,9,17H2,1-5H3/t15-/m0/s1
InChIKeyRYVQUJPLLYZARI-HNNXBMFYSA-N
MW263.38 g/mol
LogP3.03
Rot. Bonds5

About (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate

(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 94275984) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate
PubChem CID94275984
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](N)CC(C)C)c(C)c1
InChIInChI=1S/C16H25NO2/c1-10(2)6-15(17)16(18)19-9-14-12(4)7-11(3)8-13(14)5/h7-8,10,15H,6,9,17H2,1-5H3/t15-/m0/s1
InChIKeyRYVQUJPLLYZARI-HNNXBMFYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
carbamic acid;(2,4,6-trimethylphenyl)methyl carbamate
CID 175063569
ethyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 11658447
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2,4,6-trimethylphenyl)methyl butanoate
CID 172847723
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
(4-fluorophenyl)methyl 2-amino-4-methylpentanoate
CID 112510164
methyl 2-amino-3-(2-hydroxy-4,6-dimethylphenyl)propanoate
CID 155822076
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
3-amino-5-methoxy-1-(2,4,6-trimethylphenyl)pentan-2-one
CID 116567372
(3,5-dimethylphenyl) 2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 173042464
(2S)-2-amino-N-ethyl-N-(5-hydroxy-2-methylphenyl)-4-methylpentanamide
CID 107734446

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate (CID 94275984) is (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate is Cc1cc(C)c(COC(=O)[C@@H](N)CC(C)C)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is RYVQUJPLLYZARI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)6-15(17)16(18)19-9-14-12(4)7-11(3)8-13(14)5/h7-8,10,15H,6,9,17H2,1-5H3/t15-/m0/s1.
What are the key properties of (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate?
(2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 263.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 94275984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).