tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium

C20H27N2O3S+ — CID 148741232

IUPACtert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
SMILESCCOC(=O)C[C@H](N[S+](O)C(C)(C)C)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C20H27N2O3S/c1-5-25-19(23)12-18(22-26(24)20(2,3)4)17-11-16(13-21-14-17)15-9-7-6-8-10-15/h6-11,13-14,18,22,24H,5,12H2,1-4H3/q+1/t18-,26?/m0/s1
InChIKeyOCWOGLJIMCAWGA-MDYZWHIJSA-N
MW375.51 g/mol
LogP4.14
Rot. Bonds7

About tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium

tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium (PubChem CID 148741232) has the molecular formula C20H27N2O3S+ and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
PubChem CID148741232
Molecular FormulaC20H27N2O3S+
Molecular Weight375.51 g/mol
Exact Mass375.17
IUPAC Nametert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium
SMILESCCOC(=O)C[C@H](N[S+](O)C(C)(C)C)c1cncc(-c2ccccc2)c1
InChIInChI=1S/C20H27N2O3S/c1-5-25-19(23)12-18(22-26(24)20(2,3)4)17-11-16(13-21-14-17)15-9-7-6-8-10-15/h6-11,13-14,18,22,24H,5,12H2,1-4H3/q+1/t18-,26?/m0/s1
InChIKeyOCWOGLJIMCAWGA-MDYZWHIJSA-N
XLogP4.14
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium with MolForge

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Related Compounds

tert-butyl-[[(2R)-1-ethoxy-1-oxo-4-phenylpent-4-en-2-yl]amino]-hydroxysulfanium
CID 143200350
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(3-tert-butyl-5-pyridin-3-ylphenyl)propanoate;hydrochloride
CID 140633486
[[(1S)-3-ethoxy-3-oxo-1-[3-phenyl-4-(trifluoromethoxy)phenyl]propyl]amino]-(4-methylphenyl)-oxidosulfanium
CID 175965305
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
(1S)-1-(5-phenyl-3-pyridinyl)ethanamine
CID 96702221
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl (3S)-3-(3-tert-butyl-5-pyridin-3-ylphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 118242159
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-amino-3-(3-methoxy-5-phenylphenyl)propanoate
CID 175005569
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium?
The IUPAC name of tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium (CID 148741232) is tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium?
The canonical SMILES for tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium is CCOC(=O)C[C@H](N[S+](O)C(C)(C)C)c1cncc(-c2ccccc2)c1.
What is the InChIKey of tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium?
The InChIKey is OCWOGLJIMCAWGA-MDYZWHIJSA-N. The full InChI is InChI=1S/C20H27N2O3S/c1-5-25-19(23)12-18(22-26(24)20(2,3)4)17-11-16(13-21-14-17)15-9-7-6-8-10-15/h6-11,13-14,18,22,24H,5,12H2,1-4H3/q+1/t18-,26?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium?
tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium has a molecular weight of 375.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-3-ethoxy-3-oxo-1-(5-phenyl-3-pyridinyl)propyl]amino]-hydroxysulfanium is sourced from PubChem (CID 148741232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).