propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate

C12H25NO2 — CID 90473602

IUPACpropan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H25NO2/c1-7-10(6)11(13-8(2)3)12(14)15-9(4)5/h8-11,13H,7H2,1-6H3/t10-,11+/m1/s1
InChIKeyDBBMVVLNAOZAQR-MNOVXSKESA-N
MW215.34 g/mol
LogP2.35
Rot. Bonds6

About propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate

propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 90473602) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID90473602
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namepropan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H25NO2/c1-7-10(6)11(13-8(2)3)12(14)15-9(4)5/h8-11,13H,7H2,1-6H3/t10-,11+/m1/s1
InChIKeyDBBMVVLNAOZAQR-MNOVXSKESA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate 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 propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate (CID 90473602) is propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate is CC[C@@H](C)[C@H](NC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is DBBMVVLNAOZAQR-MNOVXSKESA-N. The full InChI is InChI=1S/C12H25NO2/c1-7-10(6)11(13-8(2)3)12(14)15-9(4)5/h8-11,13H,7H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate?
propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 215.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-3-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 90473602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).