(2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride

C24H53Cl3N6O10 — CID 159664769

About (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride

(2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride (PubChem CID 159664769) has the molecular formula C24H53Cl3N6O10 and a molecular weight of 701.13 g/mol. Its IUPAC name is (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
• PubChem CID: 159664769
• Molecular Formula: C24H53Cl3N6O10
• Molecular Weight: 701.13 g/mol
• Exact Mass: 699.35
• IUPAC Name: (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
• SMILES: CC(C)COC(=O)Cl.Cl.Cl.N.[2H]C([2H])([2H])[C@H](N)C(N)=O.[2H]C([2H])([2H])[C@H](NC(=O)OC(C)(C)C)C(=O)O.[2H]C([2H])([2H])[C@H](NC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C8H16N2O3.C8H15NO4.C5H9ClO2.C3H8N2O.2ClH.H3N/c1-5(6(9)11)10-7(12)13-8(2,3)4;1-5(6(10)11)9-7(12)13-8(2,3)4;1-4(2)3-8-5(6)7;1-2(4)3(5)6;;;/h5H,1-4H3,(H2,9,11)(H,10,12);5H,1-4H3,(H,9,12)(H,10,11);4H,3H2,1-2H3;2H,4H2,1H3,(H2,5,6);2*1H;1H3/t2*5-;;2-;;;/m00.0.../s1/i2*1D3;;1D3
• InChIKey: MRLRCRCSSSGZGD-ODGGAOIJSA-N
• XLogP: 3.21
• TPSA: 287.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride (CID 159664769) is (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride is CC(C)COC(=O)Cl.Cl.Cl.N.[2H]C([2H])([2H])[C@H](N)C(N)=O.[2H]C([2H])([2H])[C@H](NC(=O)OC(C)(C)C)C(=O)O.[2H]C([2H])([2H])[C@H](NC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?

The InChIKey is MRLRCRCSSSGZGD-ODGGAOIJSA-N. The full InChI is InChI=1S/C8H16N2O3.C8H15NO4.C5H9ClO2.C3H8N2O.2ClH.H3N/c1-5(6(9)11)10-7(12)13-8(2,3)4;1-5(6(10)11)9-7(12)13-8(2,3)4;1-4(2)3-8-5(6)7;1-2(4)3(5)6;;;/h5H,1-4H3,(H2,9,11)(H,10,12);5H,1-4H3,(H,9,12)(H,10,11);4H,3H2,1-2H3;2H,4H2,1H3,(H2,5,6);2*1H;1H3/t2*5-;;2-;;;/m00.0.../s1/i2*1D3;;1D3;;;.

What are the key properties of (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride?

(2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride has a molecular weight of 701.13 g/mol, XLogP of 3.21, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride is sourced from PubChem (CID 159664769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).