propan-2-yl (2S)-2-benzyl-3-methylbutanoate

C15H22O2 — CID 132595294

IUPACpropan-2-yl (2S)-2-benzyl-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22O2/c1-11(2)14(15(16)17-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t14-/m0/s1
InChIKeyBLAOBYNDIFYKQR-AWEZNQCLSA-N
MW234.34 g/mol
LogP3.45
Rot. Bonds5

About propan-2-yl (2S)-2-benzyl-3-methylbutanoate

propan-2-yl (2S)-2-benzyl-3-methylbutanoate (PubChem CID 132595294) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-benzyl-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-benzyl-3-methylbutanoate
PubChem CID132595294
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namepropan-2-yl (2S)-2-benzyl-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C15H22O2/c1-11(2)14(15(16)17-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t14-/m0/s1
InChIKeyBLAOBYNDIFYKQR-AWEZNQCLSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
dipropan-2-yl (2R,3S)-2-benzyl-3-hydroxybutanedioate
CID 14264444
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)azanium chloride
CID 2827639
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
(2R,3R,4S)-2-benzyl-4-hydroxy-3-(2-methylpropanoyloxy)pentanoic acid
CID 147267326
2-butoxyethyl 2-benzyl-3-methylbutanoate
CID 169153476
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065
ethyl (2R)-4-methyl-2-propan-2-ylpentanoate;2-methylpropylbenzene
CID 158350674
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-benzyl-3-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-benzyl-3-methylbutanoate (CID 132595294) is propan-2-yl (2S)-2-benzyl-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-benzyl-3-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-benzyl-3-methylbutanoate is CC(C)OC(=O)[C@@H](Cc1ccccc1)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-benzyl-3-methylbutanoate?
The InChIKey is BLAOBYNDIFYKQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O2/c1-11(2)14(15(16)17-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-benzyl-3-methylbutanoate?
propan-2-yl (2S)-2-benzyl-3-methylbutanoate has a molecular weight of 234.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-benzyl-3-methylbutanoate is sourced from PubChem (CID 132595294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).