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

C8H16O3 — CID 87171690

IUPACpropan-2-yl (2S)-2-hydroxy-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C8H16O3/c1-5(2)7(9)8(10)11-6(3)4/h5-7,9H,1-4H3/t7-/m0/s1
InChIKeyKQIJJYXCKJOJSP-ZETCQYMHSA-N
MW160.21 g/mol
LogP0.95
Rot. Bonds3

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

propan-2-yl (2S)-2-hydroxy-3-methylbutanoate (PubChem CID 87171690) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is propan-2-yl (2S)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-hydroxy-3-methylbutanoate
PubChem CID87171690
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namepropan-2-yl (2S)-2-hydroxy-3-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](O)C(C)C
InChIInChI=1S/C8H16O3/c1-5(2)7(9)8(10)11-6(3)4/h5-7,9H,1-4H3/t7-/m0/s1
InChIKeyKQIJJYXCKJOJSP-ZETCQYMHSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
[(2R)-1-amino-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 162816355
magnesium;3-hydroxy-1,4-dioxo-1,4-di(propan-2-yloxy)butan-2-olate;bromide
CID 102020589
propan-2-yl (2S,3S)-2-amino-3-hydroxybutanoate
CID 93251792
CID 58373917
CID 58373917
propan-2-yl 2-chloro-2-hydroxyacetate
CID 174315880
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 163043863
propan-2-yl (Z,2S,3S)-2-hydroxy-3-methylhex-4-enoate
CID 23256461
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (2R,3R)-2-amino-3-hydroxybutanoate;hydrochloride
CID 122539225

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-hydroxy-3-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-2-hydroxy-3-methylbutanoate (CID 87171690) is propan-2-yl (2S)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-2-hydroxy-3-methylbutanoate is CC(C)OC(=O)[C@@H](O)C(C)C.
What is the InChIKey of propan-2-yl (2S)-2-hydroxy-3-methylbutanoate?
The InChIKey is KQIJJYXCKJOJSP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O3/c1-5(2)7(9)8(10)11-6(3)4/h5-7,9H,1-4H3/t7-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-hydroxy-3-methylbutanoate?
propan-2-yl (2S)-2-hydroxy-3-methylbutanoate has a molecular weight of 160.21 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 87171690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).