dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate

C12H22N2O5 — CID 90106321

IUPACdimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate
SMILESCN[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C12H22N2O5/c1-7(2)10(13-3)11(16)14-8(12(17)19-5)6-9(15)18-4/h7-8,10,13H,6H2,1-5H3,(H,14,16)/t8-,10-/m0/s1
InChIKeyGJZYEBRBUBHOEB-WPRPVWTQSA-N
MW274.32 g/mol
LogP-0.55
Rot. Bonds7

About dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate

dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate (PubChem CID 90106321) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate
PubChem CID90106321
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Namedimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate
SMILESCN[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C12H22N2O5/c1-7(2)10(13-3)11(16)14-8(12(17)19-5)6-9(15)18-4/h7-8,10,13H,6H2,1-5H3,(H,14,16)/t8-,10-/m0/s1
InChIKeyGJZYEBRBUBHOEB-WPRPVWTQSA-N
XLogP-0.55
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate (CID 90106321) is dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate is CN[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)OC)C(C)C.
What is the InChIKey of dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate?
The InChIKey is GJZYEBRBUBHOEB-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-7(2)10(13-3)11(16)14-8(12(17)19-5)6-9(15)18-4/h7-8,10,13H,6H2,1-5H3,(H,14,16)/t8-,10-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate?
dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate has a molecular weight of 274.32 g/mol, XLogP of -0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanedioate is sourced from PubChem (CID 90106321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).