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

C12H21IN2O4 — CID 90680355

IUPACtert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21IN2O4/c1-7(14-9(16)6-13)10(17)15-8(2)11(18)19-12(3,4)5/h7-8H,6H2,1-5H3,(H,14,16)(H,15,17)/t7-,8-/m1/s1
InChIKeyYQNUERJADZFUGS-HTQZYQBOSA-N
MW384.21 g/mol
LogP0.77
Rot. Bonds5

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

tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate (PubChem CID 90680355) has the molecular formula C12H21IN2O4 and a molecular weight of 384.21 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate
PubChem CID90680355
Molecular FormulaC12H21IN2O4
Molecular Weight384.21 g/mol
Exact Mass384.05
IUPAC Nametert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate
SMILESC[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21IN2O4/c1-7(14-9(16)6-13)10(17)15-8(2)11(18)19-12(3,4)5/h7-8H,6H2,1-5H3,(H,14,16)(H,15,17)/t7-,8-/m1/s1
InChIKeyYQNUERJADZFUGS-HTQZYQBOSA-N
XLogP0.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.21
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate (CID 90680355) is tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate is C[C@@H](NC(=O)CI)C(=O)N[C@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is YQNUERJADZFUGS-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H21IN2O4/c1-7(14-9(16)6-13)10(17)15-8(2)11(18)19-12(3,4)5/h7-8H,6H2,1-5H3,(H,14,16)(H,15,17)/t7-,8-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate?
tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 384.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2R)-2-[(2-iodoacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90680355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).