1-phenylethyl 2-amino-4-methylpentanoate

C14H21NO2 — CID 61277659

IUPAC1-phenylethyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-10(2)9-13(15)14(16)17-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9,15H2,1-3H3
InChIKeyDMZASYRMWDLUNL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.66
Rot. Bonds5

About 1-phenylethyl 2-amino-4-methylpentanoate

1-phenylethyl 2-amino-4-methylpentanoate (PubChem CID 61277659) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-phenylethyl 2-amino-4-methylpentanoate.

Molecular Properties

Compound Name1-phenylethyl 2-amino-4-methylpentanoate
PubChem CID61277659
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-phenylethyl 2-amino-4-methylpentanoate
SMILESCC(C)CC(N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-10(2)9-13(15)14(16)17-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9,15H2,1-3H3
InChIKeyDMZASYRMWDLUNL-UHFFFAOYSA-N
XLogP2.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 57253473
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
4-methylpentan-2-yl (2S)-2-amino-3-phenylpropanoate
CID 61279025

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-amino-4-methylpentanoate?
The IUPAC name of 1-phenylethyl 2-amino-4-methylpentanoate (CID 61277659) is 1-phenylethyl 2-amino-4-methylpentanoate.
What is the SMILES notation for 1-phenylethyl 2-amino-4-methylpentanoate?
The canonical SMILES for 1-phenylethyl 2-amino-4-methylpentanoate is CC(C)CC(N)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-amino-4-methylpentanoate?
The InChIKey is DMZASYRMWDLUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)9-13(15)14(16)17-11(3)12-7-5-4-6-8-12/h4-8,10-11,13H,9,15H2,1-3H3.
What are the key properties of 1-phenylethyl 2-amino-4-methylpentanoate?
1-phenylethyl 2-amino-4-methylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 61277659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).