tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

C17H27BrN2O3S — CID 59250801

IUPACtert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C17H27BrN2O3S/c1-15(2,3)23-14(21)11-17(7,20-24(22)16(4,5)6)12-9-8-10-13(18)19-12/h8-10,20H,11H2,1-7H3/t17-,24+/m0/s1
InChIKeyZVEWWXDUFYNDQZ-BXKMTCNYSA-N
MW419.39 g/mol
LogP3.84
Rot. Bonds5

About tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate

tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (PubChem CID 59250801) has the molecular formula C17H27BrN2O3S and a molecular weight of 419.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
PubChem CID59250801
Molecular FormulaC17H27BrN2O3S
Molecular Weight419.39 g/mol
Exact Mass418.09
IUPAC Nametert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
SMILESCC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)n1
InChIInChI=1S/C17H27BrN2O3S/c1-15(2,3)23-14(21)11-17(7,20-24(22)16(4,5)6)12-9-8-10-13(18)19-12/h8-10,20H,11H2,1-7H3/t17-,24+/m0/s1
InChIKeyZVEWWXDUFYNDQZ-BXKMTCNYSA-N
XLogP3.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 88589033
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate
CID 86732172
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
CID 162531785
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
tert-butyl N-[(1S)-1-(6-bromo-2-pyridinyl)ethyl]carbamate
CID 177202082
methyl 3-(tert-butylsulfinylamino)-3-(3-chlorophenyl)butanoate
CID 140758091
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
CID 71560252
methyl (3S)-3-(4-bromothiophen-2-yl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59764170
tert-butyl N-[3-(6-bromo-2-pyridinyl)propyl]carbamate
CID 125470334
methyl 5-amino-5-(6-bromo-2-pyridinyl)-3-oxo-5-thiophen-3-ylpentanoate
CID 118384496
(3S)-3-(3-bromophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-N-methoxy-N-methylbutanamide;ethane
CID 90797903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The IUPAC name of tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate (CID 59250801) is tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The canonical SMILES for tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is CC(C)(C)OC(=O)C[C@](C)(N[S@](=O)C(C)(C)C)c1cccc(Br)n1.
What is the InChIKey of tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
The InChIKey is ZVEWWXDUFYNDQZ-BXKMTCNYSA-N. The full InChI is InChI=1S/C17H27BrN2O3S/c1-15(2,3)23-14(21)11-17(7,20-24(22)16(4,5)6)12-9-8-10-13(18)19-12/h8-10,20H,11H2,1-7H3/t17-,24+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate?
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate has a molecular weight of 419.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate is sourced from PubChem (CID 59250801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).