tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H39INO4P — CID 140682414

IUPACtert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H39INO4P/c1-30(2,3)36-28(34)22-24(33-29(35)37-31(4,5)6)23-38(32,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24H,22-23H2,1-6H3,(H,33,35)/t24-/m0/s1
InChIKeyWDHIEIJNLLDODZ-DEOSSOPVSA-N
MW647.53 g/mol
LogP6.49
Rot. Bonds8

About tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 140682414) has the molecular formula C31H39INO4P and a molecular weight of 647.53 g/mol. Its IUPAC name is tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID140682414
Molecular FormulaC31H39INO4P
Molecular Weight647.53 g/mol
Exact Mass647.17
IUPAC Nametert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H39INO4P/c1-30(2,3)36-28(34)22-24(33-29(35)37-31(4,5)6)23-38(32,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24H,22-23H2,1-6H3,(H,33,35)/t24-/m0/s1
InChIKeyWDHIEIJNLLDODZ-DEOSSOPVSA-N
XLogP6.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.53
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2R)-3-diphenylphosphinothioyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134864742
ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 135064339
ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)pentanoate
CID 135064741
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,1-diphenyl-3,4-dihydro-2H-phosphinin-1-ium-5-olate
CID 139092992
[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-tris(4-fluorophenyl)phosphanium
CID 89422753
Tris(4-fluorophenyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutyl]phosphanium
CID 117728846
2-[2-(2,2-Dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-triphenylphosphanium
CID 57811119
2-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
CID 59817010
[(3S)-3-carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium
CID 71500994
6-[(2-Methylpropan-2-yl)oxycarbonylamino]hexyl-triphenylphosphanium
CID 71602227
[3-Carboxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-triphenylphosphanium iodide
CID 78088452
(3-((Tert-butoxycarbonyl)amino)propyl)triphenylphosphonium bromide
CID 86685025

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 140682414) is tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](CP(I)(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WDHIEIJNLLDODZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39INO4P/c1-30(2,3)36-28(34)22-24(33-29(35)37-31(4,5)6)23-38(32,25-16-10-7-11-17-25,26-18-12-8-13-19-26)27-20-14-9-15-21-27/h7-21,24H,22-23H2,1-6H3,(H,33,35)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 647.53 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[iodo(triphenyl)-λ5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 140682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).