tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C12H22INO4 — CID 171904778

IUPACtert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(I)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22INO4/c1-8(9(15)17-11(2,3)4)14(13)10(16)18-12(5,6)7/h8H,1-7H3/t8-/m0/s1
InChIKeyUBFMQUYXDIJZDY-QMMMGPOBSA-N
MW371.22 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 171904778) has the molecular formula C12H22INO4 and a molecular weight of 371.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID171904778
Molecular FormulaC12H22INO4
Molecular Weight371.22 g/mol
Exact Mass371.06
IUPAC Nametert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)N(I)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22INO4/c1-8(9(15)17-11(2,3)4)14(13)10(16)18-12(5,6)7/h8H,1-7H3/t8-/m0/s1
InChIKeyUBFMQUYXDIJZDY-QMMMGPOBSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 171904778) is tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is C[C@@H](C(=O)OC(C)(C)C)N(I)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is UBFMQUYXDIJZDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22INO4/c1-8(9(15)17-11(2,3)4)14(13)10(16)18-12(5,6)7/h8H,1-7H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 371.22 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[iodo-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 171904778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).