2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate

C20H45ClN2O5 — CID 165030486

IUPAC2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate
SMILESCC(C)(C)CCO.CC(C)(C)CCOC(=O)C(C)(C)Cl.CC(C)(N)C(=O)O.N
InChIInChI=1S/C10H19ClO2.C6H14O.C4H9NO2.H3N/c1-9(2,3)6-7-13-8(12)10(4,5)11;1-6(2,3)4-5-7;1-4(2,5)3(6)7;/h6-7H2,1-5H3;7H,4-5H2,1-3H3;5H2,1-2H3,(H,6,7);1H3
InChIKeyXGUWAMKJJMTPOD-UHFFFAOYSA-N
MW429.04 g/mol
LogP4.37
Rot. Bonds5

About 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate

2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate (PubChem CID 165030486) has the molecular formula C20H45ClN2O5 and a molecular weight of 429.04 g/mol. Its IUPAC name is 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate
PubChem CID165030486
Molecular FormulaC20H45ClN2O5
Molecular Weight429.04 g/mol
Exact Mass428.30
IUPAC Name2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate
SMILESCC(C)(C)CCO.CC(C)(C)CCOC(=O)C(C)(C)Cl.CC(C)(N)C(=O)O.N
InChIInChI=1S/C10H19ClO2.C6H14O.C4H9NO2.H3N/c1-9(2,3)6-7-13-8(12)10(4,5)11;1-6(2,3)4-5-7;1-4(2,5)3(6)7;/h6-7H2,1-5H3;7H,4-5H2,1-3H3;5H2,1-2H3,(H,6,7);1H3
InChIKeyXGUWAMKJJMTPOD-UHFFFAOYSA-N
XLogP4.37
TPSA144.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.04
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
carbonyl dichloride;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl carbonochloridate
CID 158535901
carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
2-chloro-4-hydroxy-2-methylbutanoic acid
CID 54026852
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
heptyl 2-chloro-2-methylpropanoate
CID 169075799
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
3,3-dimethylbutan-1-ol;ethane
CID 155708762
prop-2-enyl 2-chloro-2-methylpropanoate
CID 21285838
2,2-diamino-4-hydroxybutanoic acid
CID 21257162

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate?
The IUPAC name of 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate (CID 165030486) is 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate.
What is the SMILES notation for 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate?
The canonical SMILES for 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate is CC(C)(C)CCO.CC(C)(C)CCOC(=O)C(C)(C)Cl.CC(C)(N)C(=O)O.N.
What is the InChIKey of 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate?
The InChIKey is XGUWAMKJJMTPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2.C6H14O.C4H9NO2.H3N/c1-9(2,3)6-7-13-8(12)10(4,5)11;1-6(2,3)4-5-7;1-4(2,5)3(6)7;/h6-7H2,1-5H3;7H,4-5H2,1-3H3;5H2,1-2H3,(H,6,7);1H3.
What are the key properties of 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate?
2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate has a molecular weight of 429.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methylpropanoic acid;azane;3,3-dimethylbutan-1-ol;3,3-dimethylbutyl 2-chloro-2-methylpropanoate is sourced from PubChem (CID 165030486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).