propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate

C17H25NO5S — CID 139040275

IUPACpropan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
SMILESCC(C)OC(=O)[C@@H](CC(=O)c1ccccc1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-12(2)23-16(20)14(18-24(21,22)17(3,4)5)11-15(19)13-9-7-6-8-10-13/h6-10,12,14,18H,11H2,1-5H3/t14-/m1/s1
InChIKeyKCIACAUGDYDNCV-CQSZACIVSA-N
MW355.46 g/mol
LogP2.30
Rot. Bonds7

About propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate

propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate (PubChem CID 139040275) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
PubChem CID139040275
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Namepropan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate
SMILESCC(C)OC(=O)[C@@H](CC(=O)c1ccccc1)NS(=O)(=O)C(C)(C)C
InChIInChI=1S/C17H25NO5S/c1-12(2)23-16(20)14(18-24(21,22)17(3,4)5)11-15(19)13-9-7-6-8-10-13/h6-10,12,14,18H,11H2,1-5H3/t14-/m1/s1
InChIKeyKCIACAUGDYDNCV-CQSZACIVSA-N
XLogP2.30
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023448
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11702553
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
CID 101053119
ethyl (2S)-5,5-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4-oxohexanoate
CID 101946865
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
CID 134936455
ethyl (2S)-4-oxo-4-phenyl-2-(2-trimethylsilylethylsulfonylsulfanylamino)butanoate
CID 134936456
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-4-(4-methylphenyl)pent-4-enoate
CID 135005885
ethyl (2R,3R)-3-iodo-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135058051
ethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 135061257

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate?
The IUPAC name of propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate (CID 139040275) is propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate.
What is the SMILES notation for propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate?
The canonical SMILES for propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate is CC(C)OC(=O)[C@@H](CC(=O)c1ccccc1)NS(=O)(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate?
The InChIKey is KCIACAUGDYDNCV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12(2)23-16(20)14(18-24(21,22)17(3,4)5)11-15(19)13-9-7-6-8-10-13/h6-10,12,14,18H,11H2,1-5H3/t14-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate?
propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate has a molecular weight of 355.46 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(tert-butylsulfonylamino)-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 139040275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).