[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium

C17H28FN3O5S2 — CID 173482382

IUPAC[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCCC(C)(N)S(=O)(=O)C[C@](C)(N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H28FN3O5S2/c1-7-17(6,19)28(25,26)11-16(5,20-27(24)15(2,3)4)13-10-12(21(22)23)8-9-14(13)18/h8-10,20H,7,11,19H2,1-6H3/t16-,17?,27?/m0/s1
InChIKeyLZQLOVHECLQBDE-PHTBVNCWSA-N
MW437.56 g/mol
LogP2.50
Rot. Bonds8

About [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium

[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173482382) has the molecular formula C17H28FN3O5S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID173482382
Molecular FormulaC17H28FN3O5S2
Molecular Weight437.56 g/mol
Exact Mass437.15
IUPAC Name[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCCC(C)(N)S(=O)(=O)C[C@](C)(N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C17H28FN3O5S2/c1-7-17(6,19)28(25,26)11-16(5,20-27(24)15(2,3)4)13-10-12(21(22)23)8-9-14(13)18/h8-10,20H,7,11,19H2,1-6H3/t16-,17?,27?/m0/s1
InChIKeyLZQLOVHECLQBDE-PHTBVNCWSA-N
XLogP2.50
TPSA138.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
methyl 3-amino-3-(2-fluoro-5-nitrophenyl)pentanoate
CID 67234927
2-fluoro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzenesulfonamide
CID 65113170
1-fluoro-4-nitro-2-(trichloromethyl)benzene
CID 23325896
2-[(3S)-3-(tert-butylsulfanylamino)-3-(2-fluoro-5-nitrophenyl)butoxy]-2-methylpropanenitrile
CID 90047152
1-(2-fluoro-5-nitrophenyl)-2-methylpropane-2-sulfonamide
CID 129030640
2-[S-[(2R)-2-amino-2-(2-fluoro-5-nitrophenyl)propyl]-N-methylsulfinimidoyl]-2-methylpropanenitrile
CID 118672740
4-[2-amino-2-(2-fluoro-5-nitrophenyl)propyl]sulfonyl-1-methylpiperidine-4-carbonitrile
CID 118662114
(3S)-3-amino-3-[(2-fluoro-5-nitrophenyl)methyl]pentanoic acid
CID 174655408
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-4-nitroaniline
CID 103704624
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-(2-fluoro-5-nitrophenyl)-N-methylmethanamine
CID 82669041

Frequently Asked Questions

What is the IUPAC name of [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium (CID 173482382) is [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium is CCC(C)(N)S(=O)(=O)C[C@](C)(N[S+]([O-])C(C)(C)C)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is LZQLOVHECLQBDE-PHTBVNCWSA-N. The full InChI is InChI=1S/C17H28FN3O5S2/c1-7-17(6,19)28(25,26)11-16(5,20-27(24)15(2,3)4)13-10-12(21(22)23)8-9-14(13)18/h8-10,20H,7,11,19H2,1-6H3/t16-,17?,27?/m0/s1.
What are the key properties of [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium?
[[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 437.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-1-(2-aminobutan-2-ylsulfonyl)-2-(2-fluoro-5-nitrophenyl)propan-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173482382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).