2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate

C12H25NO4 — CID 91251756

IUPAC2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate
SMILESCCC(C)NC(C)(CC)C(=O)OCC(O)CO
InChIInChI=1S/C12H25NO4/c1-5-9(3)13-12(4,6-2)11(16)17-8-10(15)7-14/h9-10,13-15H,5-8H2,1-4H3
InChIKeyQMNAWTCJHIOTEJ-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.44
Rot. Bonds8

About 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate

2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate (PubChem CID 91251756) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate
PubChem CID91251756
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate
SMILESCCC(C)NC(C)(CC)C(=O)OCC(O)CO
InChIInChI=1S/C12H25NO4/c1-5-9(3)13-12(4,6-2)11(16)17-8-10(15)7-14/h9-10,13-15H,5-8H2,1-4H3
InChIKeyQMNAWTCJHIOTEJ-UHFFFAOYSA-N
XLogP0.44
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydroxypropyl)valine
CID 23088918
N-(2,3,4-Trihydroxybutyl)-L-valine
CID 53485386
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
Tert.butyl-l-threonine methyl ester
CID 129667996
[3-(Tert-butylamino)-2-hydroxypropyl] butanoate
CID 44209495
3-Methyl-2-(2,3,4-trihydroxybutylamino)butanoic acid
CID 76045192
N-(1,2,3-trihydroxybutyl)-valine
CID 91505186
2-[(3-Butoxy-2-hydroxypropyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 107263617
Methyl 3-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 22080593
1-o-(n-Tert-butoxycarbonyl-l-valyl)glycerol
CID 23387486
(2-hydroxy-3-methylbutanoyl) (2S)-3-methyl-2-(methylamino)butanoate
CID 53744095
2,3-dihydroxypropyl (2S)-2-amino-3-methylbutanoate
CID 53869965

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate?
The IUPAC name of 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate (CID 91251756) is 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate is CCC(C)NC(C)(CC)C(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate?
The InChIKey is QMNAWTCJHIOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-5-9(3)13-12(4,6-2)11(16)17-8-10(15)7-14/h9-10,13-15H,5-8H2,1-4H3.
What are the key properties of 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate?
2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate has a molecular weight of 247.33 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate is sourced from PubChem (CID 91251756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).