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

Analyze 2,3-dihydroxypropyl 2-(butan-2-ylamino)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).