1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate

C13H19NO2S — CID 61279257

IUPAC1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(11-6-4-3-5-7-11)16-13(15)12(14)8-9-17-2/h3-7,10,12H,8-9,14H2,1-2H3/t10?,12-/m0/s1
InChIKeyBWHIKMKCYDVDKX-KFJBMODSSA-N
MW253.37 g/mol
LogP2.37
Rot. Bonds6

About 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate

1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 61279257) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID61279257
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OC(C)c1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(11-6-4-3-5-7-11)16-13(15)12(14)8-9-17-2/h3-7,10,12H,8-9,14H2,1-2H3/t10?,12-/m0/s1
InChIKeyBWHIKMKCYDVDKX-KFJBMODSSA-N
XLogP2.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659
1-phenylethyl (2R)-2-amino-3-phenylpropanoate
CID 104902256
2-amino-4-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]butanamide
CID 119273581
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 57253473
methyl (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetate
CID 140999668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-phenylacetic acid
CID 104898570
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 61279257) is 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)OC(C)c1ccccc1.
What is the InChIKey of 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is BWHIKMKCYDVDKX-KFJBMODSSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(11-6-4-3-5-7-11)16-13(15)12(14)8-9-17-2/h3-7,10,12H,8-9,14H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate?
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 61279257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).