tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate

C13H27INO5PS — CID 59776557

IUPACtert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate
SMILESCCOP(=O)(CSC[C@@H](CI)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27INO5PS/c1-6-18-21(17,19-7-2)10-22-9-11(8-14)15-12(16)20-13(3,4)5/h11H,6-10H2,1-5H3,(H,15,16)/t11-/m1/s1
InChIKeyFFTPSEYHFAWYQQ-LLVKDONJSA-N
MW467.31 g/mol
LogP4.27
Rot. Bonds10

About tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate (PubChem CID 59776557) has the molecular formula C13H27INO5PS and a molecular weight of 467.31 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate
PubChem CID59776557
Molecular FormulaC13H27INO5PS
Molecular Weight467.31 g/mol
Exact Mass467.04
IUPAC Nametert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate
SMILESCCOP(=O)(CSC[C@@H](CI)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C13H27INO5PS/c1-6-18-21(17,19-7-2)10-22-9-11(8-14)15-12(16)20-13(3,4)5/h11H,6-10H2,1-5H3,(H,15,16)/t11-/m1/s1
InChIKeyFFTPSEYHFAWYQQ-LLVKDONJSA-N
XLogP4.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
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tert-butyl N-[(2S)-1-ethylsulfanyl-3-hydroxypropan-2-yl]carbamate
CID 23650782
tert-butyl N-[(2S,5S)-1-iodo-5-methylheptan-2-yl]carbamate
CID 88586039
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
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tert-butyl N-[1-(diethoxyphosphorylmethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 72747858
tert-butyl N-[1-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]butan-2-yl]carbamate
CID 21032461
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
tert-butyl N-[(2S)-1-sulfanylbutan-2-yl]carbamate
CID 90130964
tert-butyl N-[(2R)-1-(iodomethylsulfanyl)propan-2-yl]carbamate
CID 130294561
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate (CID 59776557) is tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate is CCOP(=O)(CSC[C@@H](CI)NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate?
The InChIKey is FFTPSEYHFAWYQQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H27INO5PS/c1-6-18-21(17,19-7-2)10-22-9-11(8-14)15-12(16)20-13(3,4)5/h11H,6-10H2,1-5H3,(H,15,16)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate has a molecular weight of 467.31 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(diethoxyphosphorylmethylsulfanyl)-3-iodopropan-2-yl]carbamate is sourced from PubChem (CID 59776557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).