dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide

C19H31IN2O3S — CID 10962050

IUPACdimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
SMILESC[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1.[I-]
InChIInChI=1S/C19H30N2O3S.HI/c1-19(2,3)24-18(23)21-16(12-14-25(4)5)17(22)20-13-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H-,20,21,22,23);1H/t16-;/m0./s1
InChIKeyMGOSEPAKPGFHSK-NTISSMGPSA-N
MW494.44 g/mol
LogP-0.49
Rot. Bonds8

About dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide

dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide (PubChem CID 10962050) has the molecular formula C19H31IN2O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide.

Molecular Properties

Compound Namedimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
PubChem CID10962050
Molecular FormulaC19H31IN2O3S
Molecular Weight494.44 g/mol
Exact Mass494.11
IUPAC Namedimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
SMILESC[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1.[I-]
InChIInChI=1S/C19H30N2O3S.HI/c1-19(2,3)24-18(23)21-16(12-14-25(4)5)17(22)20-13-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H-,20,21,22,23);1H/t16-;/m0./s1
InChIKeyMGOSEPAKPGFHSK-NTISSMGPSA-N
XLogP-0.49
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 5-0.49
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

dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11762567
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 126005159
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 158703324
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide?
The IUPAC name of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide (CID 10962050) is dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide.
What is the SMILES notation for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide?
The canonical SMILES for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide is C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1.[I-].
What is the InChIKey of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide?
The InChIKey is MGOSEPAKPGFHSK-NTISSMGPSA-N. The full InChI is InChI=1S/C19H30N2O3S.HI/c1-19(2,3)24-18(23)21-16(12-14-25(4)5)17(22)20-13-11-15-9-7-6-8-10-15;/h6-10,16H,11-14H2,1-5H3,(H-,20,21,22,23);1H/t16-;/m0./s1.
What are the key properties of dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide?
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide has a molecular weight of 494.44 g/mol, XLogP of -0.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide is sourced from PubChem (CID 10962050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).