tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate

C14H21NO4S — CID 67941966

IUPACtert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-13(2,3)19-12(16)14(15,10-20(4,17)18)11-8-6-5-7-9-11/h5-9H,10,15H2,1-4H3
InChIKeyIWKMRFXSTSNAMO-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.23
Rot. Bonds4

About tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate

tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate (PubChem CID 67941966) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
PubChem CID67941966
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nametert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate
SMILESCC(C)(C)OC(=O)C(N)(CS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-13(2,3)19-12(16)14(15,10-20(4,17)18)11-8-6-5-7-9-11/h5-9H,10,15H2,1-4H3
InChIKeyIWKMRFXSTSNAMO-UHFFFAOYSA-N
XLogP1.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-amino-4-methylsulfonyloxy-2-phenylbutanoate
CID 87270659
tert-butyl (2S)-2-amino-4-hydroxy-2-phenylbutanoate
CID 71307394
tert-butyl 2,2,2-triphenylacetate;hydrogen peroxide
CID 174664507
tert-butyl 2-amino-3-oxo-2-phenylpropanoate
CID 154963550
tert-butyl (2R)-2-amino-3-hydroxy-2-(4-phenylmethoxyphenyl)propanoate
CID 174448640
3-amino-2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-phenylbutanoic acid
CID 77323942
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
3-amino-3-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 66921479
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
3-amino-3-(3-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91405046
(1-bromo-2-methylsulfonyl-1-phenylethyl)benzene
CID 56996974
methyl (2R)-2-amino-4-methyl-2-phenylpentanoate
CID 142371197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate?
The IUPAC name of tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate (CID 67941966) is tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate?
The canonical SMILES for tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate is CC(C)(C)OC(=O)C(N)(CS(C)(=O)=O)c1ccccc1.
What is the InChIKey of tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate?
The InChIKey is IWKMRFXSTSNAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-13(2,3)19-12(16)14(15,10-20(4,17)18)11-8-6-5-7-9-11/h5-9H,10,15H2,1-4H3.
What are the key properties of tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate?
tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate has a molecular weight of 299.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-3-methylsulfonyl-2-phenylpropanoate is sourced from PubChem (CID 67941966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).