tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium

C17H26NO3S+ — CID 143200350

IUPACtert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
SMILESC=C(C[C@@H](N[S+](O)C(C)(C)C)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H26NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18,20H,2,6,12H2,1,3-5H3/q+1/t15-,22?/m1/s1
InChIKeyJMCGJUZTSXJOCM-JGHKVMFLSA-N
MW324.47 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium

tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium (PubChem CID 143200350) has the molecular formula C17H26NO3S+ and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium.

Molecular Properties

Compound Nametert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
PubChem CID143200350
Molecular FormulaC17H26NO3S+
Molecular Weight324.47 g/mol
Exact Mass324.16
IUPAC Nametert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
SMILESC=C(C[C@@H](N[S+](O)C(C)(C)C)C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H26NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18,20H,2,6,12H2,1,3-5H3/q+1/t15-,22?/m1/s1
InChIKeyJMCGJUZTSXJOCM-JGHKVMFLSA-N
XLogP3.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium with MolForge

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Related Compounds

ethyl 2-[[(S)-tert-butylsulfinyl]amino]-4-phenylpent-4-enoate
CID 11602245
ethyl (2R)-2-(benzhydrylamino)-4-phenylpent-4-enoate
CID 58666213
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
triethyl 4-phenylpent-4-ene-1,1,2-tricarboxylate
CID 162400604
ethyl 2-fluoro-4-phenylpent-4-enoate
CID 166658649
ethyl (2R)-2-[[(R)-tert-butylsulfinyl]amino]-4-[4-(trifluoromethyl)phenyl]pent-4-enoate
CID 11545609
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
butyl 2-hydroxy-4-phenylpent-4-enoate
CID 15878269
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
CID 148741232
ethyl 2-(1-phenylethenylamino)acetate
CID 142204564
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 4-chloro-2-(1-phenylethenylamino)butanoate
CID 170085291

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium?
The IUPAC name of tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium (CID 143200350) is tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium.
What is the SMILES notation for tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium?
The canonical SMILES for tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium is C=C(C[C@@H](N[S+](O)C(C)(C)C)C(=O)OCC)c1ccccc1.
What is the InChIKey of tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium?
The InChIKey is JMCGJUZTSXJOCM-JGHKVMFLSA-N. The full InChI is InChI=1S/C17H26NO3S/c1-6-21-16(19)15(18-22(20)17(3,4)5)12-13(2)14-10-8-7-9-11-14/h7-11,15,18,20H,2,6,12H2,1,3-5H3/q+1/t15-,22?/m1/s1.
What are the key properties of tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium?
tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium has a molecular weight of 324.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium is sourced from PubChem (CID 143200350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).