bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid

C18H40N4O8 — CID 158876988

IUPACbis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid
SMILESCC(C)(N)C(=O)O.CC(C)(N)C(=O)O.CNC(C)(C)C(=O)O.COC(=O)C(C)(C)N
InChIInChI=1S/2C5H11NO2.2C4H9NO2/c1-5(2,6)4(7)8-3;1-5(2,6-3)4(7)8;2*1-4(2,5)3(6)7/h6H2,1-3H3;6H,1-3H3,(H,7,8);2*5H2,1-2H3,(H,6,7)
InChIKeyJCOFZCUCQYBHFA-UHFFFAOYSA-N
MW440.54 g/mol
LogP-0.42
Rot. Bonds5

About bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid

bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid (PubChem CID 158876988) has the molecular formula C18H40N4O8 and a molecular weight of 440.54 g/mol. Its IUPAC name is bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Namebis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid
PubChem CID158876988
Molecular FormulaC18H40N4O8
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Namebis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid
SMILESCC(C)(N)C(=O)O.CC(C)(N)C(=O)O.CNC(C)(C)C(=O)O.COC(=O)C(C)(C)N
InChIInChI=1S/2C5H11NO2.2C4H9NO2/c1-5(2,6)4(7)8-3;1-5(2,6-3)4(7)8;2*1-4(2,5)3(6)7/h6H2,1-3H3;6H,1-3H3,(H,7,8);2*5H2,1-2H3,(H,6,7)
InChIKeyJCOFZCUCQYBHFA-UHFFFAOYSA-N
XLogP-0.42
TPSA228.29 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
2-aminopropan-2-yl 2-amino-2-methylpropanoate
CID 163435102
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
tert-butyl 2-methyl-2-(methylamino)propanoate
CID 20649466
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate
CID 87710360
methyl 2-methyl-2-(2-methylhydrazinyl)propanoate
CID 166887564
methyl 2-amino-2-methylpropaneperoxoate;hydrochloride
CID 175031263

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid?
The IUPAC name of bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid (CID 158876988) is bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid.
What is the SMILES notation for bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid?
The canonical SMILES for bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid is CC(C)(N)C(=O)O.CC(C)(N)C(=O)O.CNC(C)(C)C(=O)O.COC(=O)C(C)(C)N.
What is the InChIKey of bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid?
The InChIKey is JCOFZCUCQYBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H11NO2.2C4H9NO2/c1-5(2,6)4(7)8-3;1-5(2,6-3)4(7)8;2*1-4(2,5)3(6)7/h6H2,1-3H3;6H,1-3H3,(H,7,8);2*5H2,1-2H3,(H,6,7).
What are the key properties of bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid?
bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid has a molecular weight of 440.54 g/mol, XLogP of -0.42, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 158876988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).