1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate

C18H21NO2 — CID 57253473

IUPAC1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13-8-6-7-11-16(13)12-17(19)18(20)21-14(2)15-9-4-3-5-10-15/h3-11,14,17H,12,19H2,1-2H3/t14?,17-/m0/s1
InChIKeyZAJAIZDZWXHRHH-JRZJBTRGSA-N
MW283.37 g/mol
LogP3.17
Rot. Bonds5

About 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate

1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate (PubChem CID 57253473) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate.

Molecular Properties

Compound Name1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
PubChem CID57253473
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
SMILESCc1ccccc1C[C@H](N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-13-8-6-7-11-16(13)12-17(19)18(20)21-14(2)15-9-4-3-5-10-15/h3-11,14,17H,12,19H2,1-2H3/t14?,17-/m0/s1
InChIKeyZAJAIZDZWXHRHH-JRZJBTRGSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2S)-2-amino-N-[1-(2-methylphenyl)propan-2-yl]-2-phenylacetamide
CID 104897382
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
(2S)-2-amino-N-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 102443672
(2R)-2-amino-3-(2,3-dimethylphenyl)propanoic acid
CID 73011108

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The IUPAC name of 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate (CID 57253473) is 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate.
What is the SMILES notation for 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The canonical SMILES for 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate is Cc1ccccc1C[C@H](N)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
The InChIKey is ZAJAIZDZWXHRHH-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-8-6-7-11-16(13)12-17(19)18(20)21-14(2)15-9-4-3-5-10-15/h3-11,14,17H,12,19H2,1-2H3/t14?,17-/m0/s1.
What are the key properties of 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate?
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate has a molecular weight of 283.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate is sourced from PubChem (CID 57253473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).