bis(2-ethylbutyl) (2S)-2-aminobutanedioate

C16H31NO4 — CID 139467200

IUPACbis(2-ethylbutyl) (2S)-2-aminobutanedioate
SMILESCCC(CC)COC(=O)C[C@H](N)C(=O)OCC(CC)CC
InChIInChI=1S/C16H31NO4/c1-5-12(6-2)10-20-15(18)9-14(17)16(19)21-11-13(7-3)8-4/h12-14H,5-11,17H2,1-4H3/t14-/m0/s1
InChIKeyTVTUEIBBOYSOOB-AWEZNQCLSA-N
MW301.43 g/mol
LogP2.66
Rot. Bonds11

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

bis(2-ethylbutyl) (2S)-2-aminobutanedioate (PubChem CID 139467200) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is bis(2-ethylbutyl) (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namebis(2-ethylbutyl) (2S)-2-aminobutanedioate
PubChem CID139467200
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namebis(2-ethylbutyl) (2S)-2-aminobutanedioate
SMILESCCC(CC)COC(=O)C[C@H](N)C(=O)OCC(CC)CC
InChIInChI=1S/C16H31NO4/c1-5-12(6-2)10-20-15(18)9-14(17)16(19)21-11-13(7-3)8-4/h12-14H,5-11,17H2,1-4H3/t14-/m0/s1
InChIKeyTVTUEIBBOYSOOB-AWEZNQCLSA-N
XLogP2.66
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylbutyl (2R)-2-amino-3-fluoropropanoate;hydrochloride
CID 164522739
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
bis(2-ethylbutyl) butanedioate
CID 87567542
2-ethylbutyl 2-methylpropanoate
CID 551315
1-O-ethyl 4-O-(2-ethylbutyl) butanedioate
CID 91702414
4-O-(2-ethylbutyl) 1-O-(2-methylpropyl) butanedioate
CID 91701587
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
2-ethylbutyl hexanoate;formaldehyde
CID 156639908
2-ethylbutyl 2-amino-3-phenylpropanoate;phenol
CID 168915046
2-ethylbutyl 12-methyltridecanoate
CID 24821354

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutyl) (2S)-2-aminobutanedioate?
The IUPAC name of bis(2-ethylbutyl) (2S)-2-aminobutanedioate (CID 139467200) is bis(2-ethylbutyl) (2S)-2-aminobutanedioate.
What is the SMILES notation for bis(2-ethylbutyl) (2S)-2-aminobutanedioate?
The canonical SMILES for bis(2-ethylbutyl) (2S)-2-aminobutanedioate is CCC(CC)COC(=O)C[C@H](N)C(=O)OCC(CC)CC.
What is the InChIKey of bis(2-ethylbutyl) (2S)-2-aminobutanedioate?
The InChIKey is TVTUEIBBOYSOOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-12(6-2)10-20-15(18)9-14(17)16(19)21-11-13(7-3)8-4/h12-14H,5-11,17H2,1-4H3/t14-/m0/s1.
What are the key properties of bis(2-ethylbutyl) (2S)-2-aminobutanedioate?
bis(2-ethylbutyl) (2S)-2-aminobutanedioate has a molecular weight of 301.43 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutyl) (2S)-2-aminobutanedioate is sourced from PubChem (CID 139467200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).