tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate

C15H23NO5S — CID 87270659

IUPACtert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-14(2,3)21-13(17)15(16,10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3/t15-/m0/s1
InChIKeyADQDUKWJBXJEMZ-HNNXBMFYSA-N
MW329.42 g/mol
LogP1.55
Rot. Bonds6

About tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate

tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate (PubChem CID 87270659) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
PubChem CID87270659
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Nametert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@](N)(CCOS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H23NO5S/c1-14(2,3)21-13(17)15(16,10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3/t15-/m0/s1
InChIKeyADQDUKWJBXJEMZ-HNNXBMFYSA-N
XLogP1.55
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
CID 67941966
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
(3-methyl-3-phenoxybutyl) methanesulfonate
CID 59317059
ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
CID 10569466
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
ethyl 2-amino-4-cyclobutyloxy-2-phenylbutanoate
CID 116694362
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate?
The IUPAC name of tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate (CID 87270659) is tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate is CC(C)(C)OC(=O)[C@](N)(CCOS(C)(=O)=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate?
The InChIKey is ADQDUKWJBXJEMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23NO5S/c1-14(2,3)21-13(17)15(16,10-11-20-22(4,18)19)12-8-6-5-7-9-12/h5-9H,10-11,16H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate?
tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate has a molecular weight of 329.42 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate is sourced from PubChem (CID 87270659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).