2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane

C28H64N2O4 — CID 154666048

IUPAC2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane
SMILESCC(C)(C)COC(=O)CN.CC(C)C.CCC.CCC.CCC(C)(C)COC(=O)C(N)C(C)C
InChIInChI=1S/C11H23NO2.C7H15NO2.C4H10.2C3H8/c1-6-11(4,5)7-14-10(13)9(12)8(2)3;1-7(2,3)5-10-6(9)4-8;1-4(2)3;2*1-3-2/h8-9H,6-7,12H2,1-5H3;4-5,8H2,1-3H3;4H,1-3H3;2*3H2,1-2H3
InChIKeyHNXFHZAKFYWBTL-UHFFFAOYSA-N
MW492.83 g/mol
LogP6.98
Rot. Bonds7

About 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane

2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane (PubChem CID 154666048) has the molecular formula C28H64N2O4 and a molecular weight of 492.83 g/mol. Its IUPAC name is 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane.

Molecular Properties

Compound Name2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane
PubChem CID154666048
Molecular FormulaC28H64N2O4
Molecular Weight492.83 g/mol
Exact Mass492.49
IUPAC Name2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane
SMILESCC(C)(C)COC(=O)CN.CC(C)C.CCC.CCC.CCC(C)(C)COC(=O)C(N)C(C)C
InChIInChI=1S/C11H23NO2.C7H15NO2.C4H10.2C3H8/c1-6-11(4,5)7-14-10(13)9(12)8(2)3;1-7(2,3)5-10-6(9)4-8;1-4(2)3;2*1-3-2/h8-9H,6-7,12H2,1-5H3;4-5,8H2,1-3H3;4H,1-3H3;2*3H2,1-2H3
InChIKeyHNXFHZAKFYWBTL-UHFFFAOYSA-N
XLogP6.98
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane?
The IUPAC name of 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane (CID 154666048) is 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane.
What is the SMILES notation for 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane?
The canonical SMILES for 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane is CC(C)(C)COC(=O)CN.CC(C)C.CCC.CCC.CCC(C)(C)COC(=O)C(N)C(C)C.
What is the InChIKey of 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane?
The InChIKey is HNXFHZAKFYWBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C7H15NO2.C4H10.2C3H8/c1-6-11(4,5)7-14-10(13)9(12)8(2)3;1-7(2,3)5-10-6(9)4-8;1-4(2)3;2*1-3-2/h8-9H,6-7,12H2,1-5H3;4-5,8H2,1-3H3;4H,1-3H3;2*3H2,1-2H3.
What are the key properties of 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane?
2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane has a molecular weight of 492.83 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutyl 2-amino-3-methylbutanoate;2,2-dimethylpropyl 2-aminoacetate;2-methylpropane;propane is sourced from PubChem (CID 154666048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).