[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

C17H26ClIN2O3S — CID 11027506

IUPAC[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1.[I-]
InChIInChI=1S/C17H25ClN2O3S.HI/c1-17(2,3)23-16(22)20-14(9-10-24(4)5)15(21)19-13-8-6-7-12(18)11-13;/h6-8,11,14H,9-10H2,1-5H3,(H-,19,20,21,22);1H/t14-;/m0./s1
InChIKeyJQGPJAOYXJLHOM-UQKRIMTDSA-N
MW500.83 g/mol
LogP0.44
Rot. Bonds6

About [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (PubChem CID 11027506) has the molecular formula C17H26ClIN2O3S and a molecular weight of 500.83 g/mol. Its IUPAC name is [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.

Molecular Properties

Compound Name[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
PubChem CID11027506
Molecular FormulaC17H26ClIN2O3S
Molecular Weight500.83 g/mol
Exact Mass500.04
IUPAC Name[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1.[I-]
InChIInChI=1S/C17H25ClN2O3S.HI/c1-17(2,3)23-16(22)20-14(9-10-24(4)5)15(21)19-13-8-6-7-12(18)11-13;/h6-8,11,14H,9-10H2,1-5H3,(H-,19,20,21,22);1H/t14-;/m0./s1
InChIKeyJQGPJAOYXJLHOM-UQKRIMTDSA-N
XLogP0.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734361
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 158703324
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 22501705
tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
CID 110315268
[(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium
CID 11006784
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The IUPAC name of [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (CID 11027506) is [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.
What is the SMILES notation for [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The canonical SMILES for [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide is C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(Cl)c1.[I-].
What is the InChIKey of [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The InChIKey is JQGPJAOYXJLHOM-UQKRIMTDSA-N. The full InChI is InChI=1S/C17H25ClN2O3S.HI/c1-17(2,3)23-16(22)20-14(9-10-24(4)5)15(21)19-13-8-6-7-12(18)11-13;/h6-8,11,14H,9-10H2,1-5H3,(H-,19,20,21,22);1H/t14-;/m0./s1.
What are the key properties of [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide has a molecular weight of 500.83 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide is sourced from PubChem (CID 11027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).