methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate

C13H19NO5S — CID 151539706

IUPACmethyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
SMILESCC[C@@](N)(C(=O)OC)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO5S/c1-4-13(14,12(16)19-2)11(15)9-5-7-10(8-6-9)20(3,17)18/h5-8,11,15H,4,14H2,1-3H3/t11-,13+/m1/s1
InChIKeyPYFHCLZBDFZYCL-YPMHNXCESA-N
MW301.36 g/mol
LogP0.40
Rot. Bonds5

About methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate

methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate (PubChem CID 151539706) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
PubChem CID151539706
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate
SMILESCC[C@@](N)(C(=O)OC)[C@H](O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO5S/c1-4-13(14,12(16)19-2)11(15)9-5-7-10(8-6-9)20(3,17)18/h5-8,11,15H,4,14H2,1-3H3/t11-,13+/m1/s1
InChIKeyPYFHCLZBDFZYCL-YPMHNXCESA-N
XLogP0.40
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl 2-hydroxy-3-methyl-2-[1-(4-methylsulfonylphenyl)ethyl]butanoate
CID 79304288
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
2-(3-ethylpentan-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 65039226
methyl 2-hydroxy-3-[(4-methylsulfonylphenyl)sulfonylamino]propanoate
CID 103878746
methyl 2-amino-2-methyl-4-(4-methylsulfonylphenoxy)pentanoate
CID 64719798
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
amino-(4-methylsulfonylphenyl)methanol
CID 116939660
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1R)-3-fluoro-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 171198397

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate?
The IUPAC name of methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate (CID 151539706) is methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate?
The canonical SMILES for methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate is CC[C@@](N)(C(=O)OC)[C@H](O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate?
The InChIKey is PYFHCLZBDFZYCL-YPMHNXCESA-N. The full InChI is InChI=1S/C13H19NO5S/c1-4-13(14,12(16)19-2)11(15)9-5-7-10(8-6-9)20(3,17)18/h5-8,11,15H,4,14H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate?
methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate has a molecular weight of 301.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[(R)-hydroxy-(4-methylsulfonylphenyl)methyl]butanoate is sourced from PubChem (CID 151539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).