[(1R)-1-phenylethyl] 2-aminobutanoate

C12H17NO2 — CID 175076698

IUPAC[(1R)-1-phenylethyl] 2-aminobutanoate
SMILESCCC(N)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-11(13)12(14)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,13H2,1-2H3/t9-,11?/m1/s1
InChIKeyWFTOVNAGQPOXLS-BFHBGLAWSA-N
MW207.27 g/mol
LogP2.03
Rot. Bonds4

About [(1R)-1-phenylethyl] 2-aminobutanoate

[(1R)-1-phenylethyl] 2-aminobutanoate (PubChem CID 175076698) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-aminobutanoate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-aminobutanoate
PubChem CID175076698
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name[(1R)-1-phenylethyl] 2-aminobutanoate
SMILESCCC(N)C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-3-11(13)12(14)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,13H2,1-2H3/t9-,11?/m1/s1
InChIKeyWFTOVNAGQPOXLS-BFHBGLAWSA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
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
1-phenylethyl 3-(ethylamino)-2-methylpropanoate
CID 62852098
ethanol;1-phenylethyl propanoate
CID 175279617
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-aminobutanoate?
The IUPAC name of [(1R)-1-phenylethyl] 2-aminobutanoate (CID 175076698) is [(1R)-1-phenylethyl] 2-aminobutanoate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-aminobutanoate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-aminobutanoate is CCC(N)C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-aminobutanoate?
The InChIKey is WFTOVNAGQPOXLS-BFHBGLAWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-11(13)12(14)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,13H2,1-2H3/t9-,11?/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-aminobutanoate?
[(1R)-1-phenylethyl] 2-aminobutanoate has a molecular weight of 207.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-aminobutanoate is sourced from PubChem (CID 175076698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).