propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate

C12H25NO2 — CID 87158054

IUPACpropan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate
SMILESCC(C)C[C@H](NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H25NO2/c1-8(2)7-11(13-9(3)4)12(14)15-10(5)6/h8-11,13H,7H2,1-6H3/t11-/m0/s1
InChIKeyVSIIYQYSNPOLPY-NSHDSACASA-N
MW215.34 g/mol
LogP2.35
Rot. Bonds6

About propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate

propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 87158054) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID87158054
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namepropan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate
SMILESCC(C)C[C@H](NC(C)C)C(=O)OC(C)C
InChIInChI=1S/C12H25NO2/c1-8(2)7-11(13-9(3)4)12(14)15-10(5)6/h8-11,13H,7H2,1-6H3/t11-/m0/s1
InChIKeyVSIIYQYSNPOLPY-NSHDSACASA-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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate (CID 87158054) is propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate is CC(C)C[C@H](NC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is VSIIYQYSNPOLPY-NSHDSACASA-N. The full InChI is InChI=1S/C12H25NO2/c1-8(2)7-11(13-9(3)4)12(14)15-10(5)6/h8-11,13H,7H2,1-6H3/t11-/m0/s1.
What are the key properties of propan-2-yl (2S)-4-methyl-2-(propan-2-ylamino)pentanoate?
propan-2-yl (2S)-4-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)-4-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 87158054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).