tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid

C16H29I2N2O7+ — CID 161083971

IUPACtert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)CCN.O=C(O)CCNC(=O)CI.O=C(O)CI.[2H]C#C.[H+]
InChIInChI=1S/C7H15NO2.C5H8INO3.C2H3IO2.C2H2/c1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;3-1-2(4)5;1-2/h4-5,8H2,1-3H3;1-3H2,(H,7,8)(H,9,10);1H2,(H,4,5);1-2H/p+1/i;;;1D
InChIKeyUGGOCBOCWUPDOC-PBJKEDEQSA-O
MW616.23 g/mol
LogP1.56
Rot. Bonds7

About tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid

tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid (PubChem CID 161083971) has the molecular formula C16H29I2N2O7+ and a molecular weight of 616.23 g/mol. Its IUPAC name is tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid.

Molecular Properties

Compound Nametert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid
PubChem CID161083971
Molecular FormulaC16H29I2N2O7+
Molecular Weight616.23 g/mol
Exact Mass616.01
IUPAC Nametert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid
SMILESCC(C)(C)OC(=O)CCN.O=C(O)CCNC(=O)CI.O=C(O)CI.[2H]C#C.[H+]
InChIInChI=1S/C7H15NO2.C5H8INO3.C2H3IO2.C2H2/c1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;3-1-2(4)5;1-2/h4-5,8H2,1-3H3;1-3H2,(H,7,8)(H,9,10);1H2,(H,4,5);1-2H/p+1/i;;;1D
InChIKeyUGGOCBOCWUPDOC-PBJKEDEQSA-O
XLogP1.56
TPSA156.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.23
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid?
The IUPAC name of tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid (CID 161083971) is tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid.
What is the SMILES notation for tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid?
The canonical SMILES for tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid is CC(C)(C)OC(=O)CCN.O=C(O)CCNC(=O)CI.O=C(O)CI.[2H]C#C.[H+].
What is the InChIKey of tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid?
The InChIKey is UGGOCBOCWUPDOC-PBJKEDEQSA-O. The full InChI is InChI=1S/C7H15NO2.C5H8INO3.C2H3IO2.C2H2/c1-7(2,3)10-6(9)4-5-8;6-3-4(8)7-2-1-5(9)10;3-1-2(4)5;1-2/h4-5,8H2,1-3H3;1-3H2,(H,7,8)(H,9,10);1H2,(H,4,5);1-2H/p+1/i;;;1D.
What are the key properties of tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid?
tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid has a molecular weight of 616.23 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopropanoate;deuterioethyne;hydron;2-iodoacetic acid;3-[(2-iodoacetyl)amino]propanoic acid is sourced from PubChem (CID 161083971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).