tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium

C22H28N2O4S — CID 175130290

IUPACtert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])N=C[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)29(26)23-14-20(17-27-15-18-10-6-4-7-11-18)24-21(25)28-16-19-12-8-5-9-13-19/h4-14,20H,15-17H2,1-3H3,(H,24,25)/t20-,29?/m1/s1
InChIKeyMMWHTSZOHYNDDF-CUXXENAFSA-N
MW416.54 g/mol
LogP4.03
Rot. Bonds9

About tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium

tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium (PubChem CID 175130290) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium.

Molecular Properties

Compound Nametert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium
PubChem CID175130290
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nametert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium
SMILESCC(C)(C)[S+]([O-])N=C[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)29(26)23-14-20(17-27-15-18-10-6-4-7-11-18)24-21(25)28-16-19-12-8-5-9-13-19/h4-14,20H,15-17H2,1-3H3,(H,24,25)/t20-,29?/m1/s1
InChIKeyMMWHTSZOHYNDDF-CUXXENAFSA-N
XLogP4.03
TPSA82.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
2-amino-2-methyl-N-(1-oxo-3-phenylmethoxypropan-2-yl)propanamide
CID 56998841
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 101344202
benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-2-enoate
CID 134864361
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
benzyl N-(4,4-dimethyl-3-oxo-1-phenylpentan-2-yl)carbamate
CID 59862824
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416

Frequently Asked Questions

What is the IUPAC name of tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium?
The IUPAC name of tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium (CID 175130290) is tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium.
What is the SMILES notation for tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium?
The canonical SMILES for tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium is CC(C)(C)[S+]([O-])N=C[C@H](COCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium?
The InChIKey is MMWHTSZOHYNDDF-CUXXENAFSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)29(26)23-14-20(17-27-15-18-10-6-4-7-11-18)24-21(25)28-16-19-12-8-5-9-13-19/h4-14,20H,15-17H2,1-3H3,(H,24,25)/t20-,29?/m1/s1.
What are the key properties of tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium?
tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium has a molecular weight of 416.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-oxido-[[(2R)-3-phenylmethoxy-2-(phenylmethoxycarbonylamino)propylidene]amino]sulfanium is sourced from PubChem (CID 175130290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).