(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate

C12H25NO4 — CID 163897476

IUPAC(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate
SMILESCCC(C)(C(O)CO)C(C)(C)OC(=O)CCN
InChIInChI=1S/C12H25NO4/c1-5-12(4,9(15)8-14)11(2,3)17-10(16)6-7-13/h9,14-15H,5-8,13H2,1-4H3
InChIKeyQGXLPOZKTATODT-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.43
Rot. Bonds7

About (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate

(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate (PubChem CID 163897476) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate.

Molecular Properties

Compound Name(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate
PubChem CID163897476
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate
SMILESCCC(C)(C(O)CO)C(C)(C)OC(=O)CCN
InChIInChI=1S/C12H25NO4/c1-5-12(4,9(15)8-14)11(2,3)17-10(16)6-7-13/h9,14-15H,5-8,13H2,1-4H3
InChIKeyQGXLPOZKTATODT-UHFFFAOYSA-N
XLogP0.43
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1-amino-2-methylpropan-2-yl) 3-aminopropanoate
CID 142053345
(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
CID 87792092
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
[7-(1,2-dihydroxyethyl)-6,8-dimethyltridecan-7-yl] undecanoate
CID 175249032
3-aminopropanoyl butanoate
CID 175598137
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
[(2R)-2-amino-3-hydroxypropyl] 3-aminopropanoate
CID 54244503
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007
tert-butyl 2,3-dihydroxypropanoate
CID 22035660
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
tert-butyl 5-(2-aminoethoxy)-4-ethoxypentanoate
CID 175563215

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate?
The IUPAC name of (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate (CID 163897476) is (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate.
What is the SMILES notation for (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate?
The canonical SMILES for (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate is CCC(C)(C(O)CO)C(C)(C)OC(=O)CCN.
What is the InChIKey of (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate?
The InChIKey is QGXLPOZKTATODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-5-12(4,9(15)8-14)11(2,3)17-10(16)6-7-13/h9,14-15H,5-8,13H2,1-4H3.
What are the key properties of (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate?
(3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate has a molecular weight of 247.33 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4,5-dihydroxy-2,3-dimethylpentan-2-yl) 3-aminopropanoate is sourced from PubChem (CID 163897476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).