[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium

C23H30NO4+ — CID 163481763

IUPAC[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium
SMILES[H]/[O+]=C(/Cc1cccc(C[C@@H](C)NC(=O)OC(C)(C)C)c1)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-17(24-22(26)28-23(2,3)4)13-19-11-8-12-20(14-19)15-21(25)27-16-18-9-6-5-7-10-18/h5-12,14,17H,13,15-16H2,1-4H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyCFDXLIQDDFJDFB-QGZVFWFLSA-O
MW384.50 g/mol
LogP4.40
Rot. Bonds7

About [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium

[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium (PubChem CID 163481763) has the molecular formula C23H30NO4+ and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium.

Molecular Properties

Compound Name[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium
PubChem CID163481763
Molecular FormulaC23H30NO4+
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium
SMILES[H]/[O+]=C(/Cc1cccc(C[C@@H](C)NC(=O)OC(C)(C)C)c1)OCc1ccccc1
InChIInChI=1S/C23H29NO4/c1-17(24-22(26)28-23(2,3)4)13-19-11-8-12-20(14-19)15-21(25)27-16-18-9-6-5-7-10-18/h5-12,14,17H,13,15-16H2,1-4H3,(H,24,26)/p+1/t17-/m1/s1
InChIKeyCFDXLIQDDFJDFB-QGZVFWFLSA-O
XLogP4.40
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
benzyl N-[(2S)-1-[3-[(1R)-1-hydroxyethyl]phenyl]propan-2-yl]carbamate
CID 58748908
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 138971516
[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl] N,N-dimethylcarbamate
CID 10860245
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
benzyl N-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-N-(2-oxopropyl)carbamate
CID 140945914
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812

Frequently Asked Questions

What is the IUPAC name of [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium?
The IUPAC name of [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium (CID 163481763) is [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium.
What is the SMILES notation for [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium?
The canonical SMILES for [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium is [H]/[O+]=C(/Cc1cccc(C[C@@H](C)NC(=O)OC(C)(C)C)c1)OCc1ccccc1.
What is the InChIKey of [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium?
The InChIKey is CFDXLIQDDFJDFB-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H29NO4/c1-17(24-22(26)28-23(2,3)4)13-19-11-8-12-20(14-19)15-21(25)27-16-18-9-6-5-7-10-18/h5-12,14,17H,13,15-16H2,1-4H3,(H,24,26)/p+1/t17-/m1/s1.
What are the key properties of [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium?
[2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium has a molecular weight of 384.50 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]-1-phenylmethoxyethylidene]oxidanium is sourced from PubChem (CID 163481763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).