tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate

C9H16INO3 — CID 90680354

IUPACtert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate
SMILESC[C@@H](NC(=O)CI)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO3/c1-6(11-7(12)5-10)8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,12)/t6-/m1/s1
InChIKeyAYJIVKUIAAUSAE-ZCFIWIBFSA-N
MW313.14 g/mol
LogP1.27
Rot. Bonds3

About tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate

tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate (PubChem CID 90680354) has the molecular formula C9H16INO3 and a molecular weight of 313.14 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate
PubChem CID90680354
Molecular FormulaC9H16INO3
Molecular Weight313.14 g/mol
Exact Mass313.02
IUPAC Nametert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate
SMILESC[C@@H](NC(=O)CI)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16INO3/c1-6(11-7(12)5-10)8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,12)/t6-/m1/s1
InChIKeyAYJIVKUIAAUSAE-ZCFIWIBFSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate (CID 90680354) is tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate is C[C@@H](NC(=O)CI)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate?
The InChIKey is AYJIVKUIAAUSAE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16INO3/c1-6(11-7(12)5-10)8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,11,12)/t6-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate?
tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate has a molecular weight of 313.14 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2-iodoacetyl)amino]propanoate is sourced from PubChem (CID 90680354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).