bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite

C22H32N3O4P — CID 59924219

IUPACbis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite
SMILES[C-]#[N+]CCOP(OCC[N+]#[C-])OC[C@H](NC(=O)CCCCCCC)c1ccccc1
InChIInChI=1S/C22H32N3O4P/c1-4-5-6-7-11-14-22(26)25-21(20-12-9-8-10-13-20)19-29-30(27-17-15-23-2)28-18-16-24-3/h8-10,12-13,21H,4-7,11,14-19H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyMPUSNIFYZFZLTI-NRFANRHFSA-N
MW433.49 g/mol
LogP5.32
Rot. Bonds17

About bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite

bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite (PubChem CID 59924219) has the molecular formula C22H32N3O4P and a molecular weight of 433.49 g/mol. Its IUPAC name is bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite.

Molecular Properties

Compound Namebis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite
PubChem CID59924219
Molecular FormulaC22H32N3O4P
Molecular Weight433.49 g/mol
Exact Mass433.21
IUPAC Namebis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite
SMILES[C-]#[N+]CCOP(OCC[N+]#[C-])OC[C@H](NC(=O)CCCCCCC)c1ccccc1
InChIInChI=1S/C22H32N3O4P/c1-4-5-6-7-11-14-22(26)25-21(20-12-9-8-10-13-20)19-29-30(27-17-15-23-2)28-18-16-24-3/h8-10,12-13,21H,4-7,11,14-19H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyMPUSNIFYZFZLTI-NRFANRHFSA-N
XLogP5.32
TPSA65.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-1-phenylethyl)octanamide
CID 113272309
[(2R)-2-(octanoylamino)-2-phenylethyl] bis(2,2,2-trichloroethyl) phosphate
CID 18339721
hydroxy-oxo-[2-phenyl-2-(tetradecanoylamino)ethyl]phosphanium
CID 57123775
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-(2-diethoxyphosphorylsulfanyl-1-phenylethyl)octanamide
CID 18378445
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
N-(1,2-diphenylethyl)pentanamide
CID 134014505
[(2R)-2-(6-methoxyhexanoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339793
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
N-(2-chloro-2-phenylethyl)decanamide
CID 114295700

Frequently Asked Questions

What is the IUPAC name of bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite?
The IUPAC name of bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite (CID 59924219) is bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite.
What is the SMILES notation for bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite?
The canonical SMILES for bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite is [C-]#[N+]CCOP(OCC[N+]#[C-])OC[C@H](NC(=O)CCCCCCC)c1ccccc1.
What is the InChIKey of bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite?
The InChIKey is MPUSNIFYZFZLTI-NRFANRHFSA-N. The full InChI is InChI=1S/C22H32N3O4P/c1-4-5-6-7-11-14-22(26)25-21(20-12-9-8-10-13-20)19-29-30(27-17-15-23-2)28-18-16-24-3/h8-10,12-13,21H,4-7,11,14-19H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite?
bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite has a molecular weight of 433.49 g/mol, XLogP of 5.32, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-isocyanoethyl) [(2R)-2-(octanoylamino)-2-phenylethyl] phosphite is sourced from PubChem (CID 59924219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).