tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate

C22H28N2O7S — CID 102301370

IUPACtert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
SMILESCON(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H28N2O7S/c1-22(2,3)31-20(25)15-17(21(26)24(4)29-5)23-32(27,28)19-14-10-9-13-18(19)30-16-11-7-6-8-12-16/h6-14,17,23H,15H2,1-5H3/t17-/m0/s1
InChIKeyBRYPTNNKLMSMTE-KRWDZBQOSA-N
MW464.54 g/mol
LogP2.88
Rot. Bonds9

About tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate

tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate (PubChem CID 102301370) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
PubChem CID102301370
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Nametert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate
SMILESCON(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C22H28N2O7S/c1-22(2,3)31-20(25)15-17(21(26)24(4)29-5)23-32(27,28)19-14-10-9-13-18(19)30-16-11-7-6-8-12-16/h6-14,17,23H,15H2,1-5H3/t17-/m0/s1
InChIKeyBRYPTNNKLMSMTE-KRWDZBQOSA-N
XLogP2.88
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[[2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]butanoate
CID 86588234
tert-butyl 4-[methoxy(methyl)amino]-4-oxo-3-[[2-[2-[2-tri(propan-2-yl)silyloxynaphthalen-1-yl]ethoxy]phenyl]sulfonylamino]butanoate
CID 86588230
tert-butyl 3-[[4-carbamoyl-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 86588227
tert-butyl 5-[methoxy(methyl)amino]-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 123433005
CID 20745570
CID 20745570
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 67673065
(2S)-2-(dimethylsulfamoylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841691
4-methoxy-2-[(2-methoxyphenyl)sulfonylamino]butanoic acid
CID 62479342
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
4-oxo-3-[[2-(3,4,5-trimethylphenoxy)phenyl]sulfonylamino]butanoic acid
CID 18705146
1-ethylsulfonyl-2-phenoxybenzene
CID 122651417
(2R)-3-hydroxy-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 80755925

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate (CID 102301370) is tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate is CON(C)C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate?
The InChIKey is BRYPTNNKLMSMTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-22(2,3)31-20(25)15-17(21(26)24(4)29-5)23-32(27,28)19-14-10-9-13-18(19)30-16-11-7-6-8-12-16/h6-14,17,23H,15H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate?
tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate has a molecular weight of 464.54 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[methoxy(methyl)amino]-4-oxo-3-[(2-phenoxyphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 102301370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).