2-ethylhexyl (2S)-2-amino-3-methylbutanoate

C13H27NO2 — CID 61302679

IUPAC2-ethylhexyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCC(CC)COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-13(15)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyUUWSKTNODOVFDY-KIYNQFGBSA-N
MW229.36 g/mol
LogP2.73
Rot. Bonds8

About 2-ethylhexyl (2S)-2-amino-3-methylbutanoate

2-ethylhexyl (2S)-2-amino-3-methylbutanoate (PubChem CID 61302679) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-ethylhexyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name2-ethylhexyl (2S)-2-amino-3-methylbutanoate
PubChem CID61302679
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-ethylhexyl (2S)-2-amino-3-methylbutanoate
SMILESCCCCC(CC)COC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-13(15)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1
InChIKeyUUWSKTNODOVFDY-KIYNQFGBSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of 2-ethylhexyl (2S)-2-amino-3-methylbutanoate (CID 61302679) is 2-ethylhexyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for 2-ethylhexyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for 2-ethylhexyl (2S)-2-amino-3-methylbutanoate is CCCCC(CC)COC(=O)[C@@H](N)C(C)C.
What is the InChIKey of 2-ethylhexyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is UUWSKTNODOVFDY-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-7-8-11(6-2)9-16-13(15)12(14)10(3)4/h10-12H,5-9,14H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of 2-ethylhexyl (2S)-2-amino-3-methylbutanoate?
2-ethylhexyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 229.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 61302679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).