[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

C18H29IN2O3S — CID 11762567

IUPAC[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.[I-]
InChIInChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H/t15-;/m1./s1
InChIKeyWAGZNVRMXIGMCY-XFULWGLBSA-N
MW480.41 g/mol
LogP-0.53
Rot. Bonds7

About [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide

[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (PubChem CID 11762567) has the molecular formula C18H29IN2O3S and a molecular weight of 480.41 g/mol. Its IUPAC name is [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.

Molecular Properties

Compound Name[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
PubChem CID11762567
Molecular FormulaC18H29IN2O3S
Molecular Weight480.41 g/mol
Exact Mass480.09
IUPAC Name[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
SMILESC[S+](C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1.[I-]
InChIInChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H/t15-;/m1./s1
InChIKeyWAGZNVRMXIGMCY-XFULWGLBSA-N
XLogP-0.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 5-0.53
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-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]butyl]sulfanium iodide
CID 86690186
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 158703324
N-[1-(benzylamino)-4-dimethylsulfonio-1-oxobutan-2-yl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydroiodide
CID 171377205
tert-butyl N-[5-[[amino(nitramido)methylidene]amino]-1-(benzylamino)-1-oxopentan-2-yl]carbamate
CID 10811418
[(3S)-4-(3-chloroanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 11027506
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The IUPAC name of [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide (CID 11762567) is [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide.
What is the SMILES notation for [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The canonical SMILES for [(3R)-4-(benzylamino)-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)NCc1ccccc1.[I-].
What is the InChIKey of [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
The InChIKey is WAGZNVRMXIGMCY-XFULWGLBSA-N. The full InChI is InChI=1S/C18H28N2O3S.HI/c1-18(2,3)23-17(22)20-15(11-12-24(4)5)16(21)19-13-14-9-7-6-8-10-14;/h6-10,15H,11-13H2,1-5H3,(H-,19,20,21,22);1H/t15-;/m1./s1.
What are the key properties of [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide?
[(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide has a molecular weight of 480.41 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide is sourced from PubChem (CID 11762567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).