ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate

C31H38NO4P — CID 135064741

IUPACethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38NO4P/c1-7-35-29(33)28(27(23(2)3)32-30(34)36-31(4,5)6)37(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27H,7H2,1-6H3,(H,32,34)/t27-/m1/s1
InChIKeyYPVOYIVEUZQTCD-HHHXNRCGSA-N
MW519.62 g/mol
LogP5.27
Rot. Bonds8

About ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate

ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate (PubChem CID 135064741) has the molecular formula C31H38NO4P and a molecular weight of 519.62 g/mol. Its IUPAC name is ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate.

Molecular Properties

Compound Nameethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate
PubChem CID135064741
Molecular FormulaC31H38NO4P
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Nameethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate
SMILESCCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38NO4P/c1-7-35-29(33)28(27(23(2)3)32-30(34)36-31(4,5)6)37(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27H,7H2,1-6H3,(H,32,34)/t27-/m1/s1
InChIKeyYPVOYIVEUZQTCD-HHHXNRCGSA-N
XLogP5.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

L-Leucine, chloride
CID 498175
Methyl 2-[2-[chloro(triphenyl)-lambda5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
CID 134976891
ethyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)hexanoate
CID 135064339
ethyl (3R)-3-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-lambda5-phosphanylidene)propanoate
CID 135064727
2-[(1-Methoxy-4-methyl-1-oxopentan-2-yl)carbamoyloxy]ethyl-triphenylphosphanium chloride
CID 176444403
2-[2-(2,2-Dimethylbutanoyloxy)ethoxycarbonylamino]ethyl-triphenylphosphanium
CID 59817010
[(2S)-4-tert-Butoxy-2-(tert-butoxycarbonylamino)-4-oxo-butyl]-triphenyl-phosphonium iodide
CID 118276603
tert-butyl (3S)-4-[iodo(triphenyl)-lambda5-phosphanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140682414
tert-butyl N-[(2S)-1-oxobutan-2-yl]carbamate;methyl 2-(triphenyl-lambda5-phosphanylidene)acetate;molecular hydrogen
CID 144137637
[4-[(2-Methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-triphenylphosphanium iodide
CID 166769458
3-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium bromide
CID 166771666
3-[3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propyl-triphenylphosphanium
CID 166771667

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The IUPAC name of ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate (CID 135064741) is ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate.
What is the SMILES notation for ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The canonical SMILES for ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate is CCOC(=O)C([C@H](NC(=O)OC(C)(C)C)C(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate?
The InChIKey is YPVOYIVEUZQTCD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H38NO4P/c1-7-35-29(33)28(27(23(2)3)32-30(34)36-31(4,5)6)37(24-17-11-8-12-18-24,25-19-13-9-14-20-25)26-21-15-10-16-22-26/h8-23,27H,7H2,1-6H3,(H,32,34)/t27-/m1/s1.
What are the key properties of ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate?
ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate has a molecular weight of 519.62 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(triphenyl-λ5-phosphanylidene)pentanoate is sourced from PubChem (CID 135064741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).