benzyl 2-amino-3,5-dimethylhexanoate

C15H23NO2 — CID 174483486

IUPACbenzyl 2-amino-3,5-dimethylhexanoate
SMILESCC(C)CC(C)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-11(2)9-12(3)14(16)15(17)18-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3
InChIKeyRWDOSDBUSZKFIW-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.74
Rot. Bonds6

About benzyl 2-amino-3,5-dimethylhexanoate

benzyl 2-amino-3,5-dimethylhexanoate (PubChem CID 174483486) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is benzyl 2-amino-3,5-dimethylhexanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3,5-dimethylhexanoate
PubChem CID174483486
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namebenzyl 2-amino-3,5-dimethylhexanoate
SMILESCC(C)CC(C)C(N)C(=O)OCc1ccccc1
InChIInChI=1S/C15H23NO2/c1-11(2)9-12(3)14(16)15(17)18-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3
InChIKeyRWDOSDBUSZKFIW-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3,5-dimethylhexanoate?
The IUPAC name of benzyl 2-amino-3,5-dimethylhexanoate (CID 174483486) is benzyl 2-amino-3,5-dimethylhexanoate.
What is the SMILES notation for benzyl 2-amino-3,5-dimethylhexanoate?
The canonical SMILES for benzyl 2-amino-3,5-dimethylhexanoate is CC(C)CC(C)C(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3,5-dimethylhexanoate?
The InChIKey is RWDOSDBUSZKFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)9-12(3)14(16)15(17)18-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10,16H2,1-3H3.
What are the key properties of benzyl 2-amino-3,5-dimethylhexanoate?
benzyl 2-amino-3,5-dimethylhexanoate has a molecular weight of 249.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3,5-dimethylhexanoate is sourced from PubChem (CID 174483486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).