bis(2-methylpropyl) (2S)-2-aminobutanedioate

C12H23NO4 — CID 15607405

IUPACbis(2-methylpropyl) (2S)-2-aminobutanedioate
SMILESCC(C)COC(=O)C[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-16-11(14)5-10(13)12(15)17-7-9(3)4/h8-10H,5-7,13H2,1-4H3/t10-/m0/s1
InChIKeyVVKXLCBSWNDXIV-JTQLQIEISA-N
MW245.32 g/mol
LogP1.10
Rot. Bonds7

About bis(2-methylpropyl) (2S)-2-aminobutanedioate

bis(2-methylpropyl) (2S)-2-aminobutanedioate (PubChem CID 15607405) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is bis(2-methylpropyl) (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (2S)-2-aminobutanedioate
PubChem CID15607405
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namebis(2-methylpropyl) (2S)-2-aminobutanedioate
SMILESCC(C)COC(=O)C[C@H](N)C(=O)OCC(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-16-11(14)5-10(13)12(15)17-7-9(3)4/h8-10H,5-7,13H2,1-4H3/t10-/m0/s1
InChIKeyVVKXLCBSWNDXIV-JTQLQIEISA-N
XLogP1.10
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
bis(2-ethylbutyl) (2S)-2-aminobutanedioate
CID 139467200
2-methylpropyl (2R)-2-amino-4-hydroxybutanoate
CID 107825334
2-methylpropyl 2-ethoxyacetate
CID 45108349
[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
CID 11087487
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
bis(2-methylpropyl) 2-methyl-3,3-bis(2-methylpropyl)pentanedioate
CID 18618106
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (2S)-2-aminobutanedioate?
The IUPAC name of bis(2-methylpropyl) (2S)-2-aminobutanedioate (CID 15607405) is bis(2-methylpropyl) (2S)-2-aminobutanedioate.
What is the SMILES notation for bis(2-methylpropyl) (2S)-2-aminobutanedioate?
The canonical SMILES for bis(2-methylpropyl) (2S)-2-aminobutanedioate is CC(C)COC(=O)C[C@H](N)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (2S)-2-aminobutanedioate?
The InChIKey is VVKXLCBSWNDXIV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)6-16-11(14)5-10(13)12(15)17-7-9(3)4/h8-10H,5-7,13H2,1-4H3/t10-/m0/s1.
What are the key properties of bis(2-methylpropyl) (2S)-2-aminobutanedioate?
bis(2-methylpropyl) (2S)-2-aminobutanedioate has a molecular weight of 245.32 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 15607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).