methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane

C70H158N2O16 — CID 158589835

IUPACmethyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.COC(=O)C(C)(C)C.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C(C)C.COC(=O)[C@@H](N)C(C)C.COC(=O)[C@H](N)C(C)C
InChIInChI=1S/C7H14O2.2C6H13NO2.2C6H12O2.3C5H10O2.8C3H8/c1-5(2)6(3)7(8)9-4;2*1-4(2)5(7)6(8)9-3;2*1-6(2,3)5(7)8-4;3*1-4(2)5(6)7-3;8*1-3-2/h5-6H,1-4H3;2*4-5H,7H2,1-3H3;2*1-4H3;3*4H,1-3H3;8*3H2,1-2H3/t;2*5-;;;;;;;;;;;;;/m.10............./s1
InChIKeyHUHPZGQNSHRRTC-RIRNUSFUSA-N
MW1284.03 g/mol
LogP17.92
Rot. Bonds9

About methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane

methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane (PubChem CID 158589835) has the molecular formula C70H158N2O16 and a molecular weight of 1284.03 g/mol. Its IUPAC name is methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane
PubChem CID158589835
Molecular FormulaC70H158N2O16
Molecular Weight1284.03 g/mol
Exact Mass1283.16
IUPAC Namemethyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane
SMILESCCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.COC(=O)C(C)(C)C.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C(C)C.COC(=O)[C@@H](N)C(C)C.COC(=O)[C@H](N)C(C)C
InChIInChI=1S/C7H14O2.2C6H13NO2.2C6H12O2.3C5H10O2.8C3H8/c1-5(2)6(3)7(8)9-4;2*1-4(2)5(7)6(8)9-3;2*1-6(2,3)5(7)8-4;3*1-4(2)5(6)7-3;8*1-3-2/h5-6H,1-4H3;2*4-5H,7H2,1-3H3;2*1-4H3;3*4H,1-3H3;8*3H2,1-2H3/t;2*5-;;;;;;;;;;;;;/m.10............./s1
InChIKeyHUHPZGQNSHRRTC-RIRNUSFUSA-N
XLogP17.92
TPSA262.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.03
LogP ≤ 517.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane?
The IUPAC name of methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane (CID 158589835) is methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane.
What is the SMILES notation for methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane?
The canonical SMILES for methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane is CCC.CCC.CCC.CCC.CCC.CCC.CCC.CCC.COC(=O)C(C)(C)C.COC(=O)C(C)(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C.COC(=O)C(C)C(C)C.COC(=O)[C@@H](N)C(C)C.COC(=O)[C@H](N)C(C)C.
What is the InChIKey of methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane?
The InChIKey is HUHPZGQNSHRRTC-RIRNUSFUSA-N. The full InChI is InChI=1S/C7H14O2.2C6H13NO2.2C6H12O2.3C5H10O2.8C3H8/c1-5(2)6(3)7(8)9-4;2*1-4(2)5(7)6(8)9-3;2*1-6(2,3)5(7)8-4;3*1-4(2)5(6)7-3;8*1-3-2/h5-6H,1-4H3;2*4-5H,7H2,1-3H3;2*1-4H3;3*4H,1-3H3;8*3H2,1-2H3/t;2*5-;;;;;;;;;;;;;/m.10............./s1.
What are the key properties of methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane?
methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane has a molecular weight of 1284.03 g/mol, XLogP of 17.92, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3-methylbutanoate;methyl (2S)-2-amino-3-methylbutanoate;methyl 2,3-dimethylbutanoate;bis(methyl 2,2-dimethylpropanoate);tris(methyl 2-methylpropanoate);propane is sourced from PubChem (CID 158589835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).