propyl (2S,3R)-3-hydroxy-2-methylbutanoate

C8H16O3 — CID 57018774

IUPACpropyl (2S,3R)-3-hydroxy-2-methylbutanoate
SMILESCCCOC(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C8H16O3/c1-4-5-11-8(10)6(2)7(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyDDTBNFKSLVBMIH-NKWVEPMBSA-N
MW160.21 g/mol
LogP0.96
Rot. Bonds4

About propyl (2S,3R)-3-hydroxy-2-methylbutanoate

propyl (2S,3R)-3-hydroxy-2-methylbutanoate (PubChem CID 57018774) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is propyl (2S,3R)-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Namepropyl (2S,3R)-3-hydroxy-2-methylbutanoate
PubChem CID57018774
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namepropyl (2S,3R)-3-hydroxy-2-methylbutanoate
SMILESCCCOC(=O)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C8H16O3/c1-4-5-11-8(10)6(2)7(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyDDTBNFKSLVBMIH-NKWVEPMBSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
ethyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 642623
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2S)-2-chloropropanoate
CID 40565872
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
methane;2-(1-oxo-1-propoxypropan-2-yl)pentanoic acid
CID 160908487
CID 175808043
CID 175808043
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
propyl 3-amino-2-methylpropanoate
CID 54192704
propyl 2-isocyanatopropanoate
CID 87128241

Frequently Asked Questions

What is the IUPAC name of propyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The IUPAC name of propyl (2S,3R)-3-hydroxy-2-methylbutanoate (CID 57018774) is propyl (2S,3R)-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for propyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The canonical SMILES for propyl (2S,3R)-3-hydroxy-2-methylbutanoate is CCCOC(=O)[C@@H](C)[C@@H](C)O.
What is the InChIKey of propyl (2S,3R)-3-hydroxy-2-methylbutanoate?
The InChIKey is DDTBNFKSLVBMIH-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H16O3/c1-4-5-11-8(10)6(2)7(3)9/h6-7,9H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of propyl (2S,3R)-3-hydroxy-2-methylbutanoate?
propyl (2S,3R)-3-hydroxy-2-methylbutanoate has a molecular weight of 160.21 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,3R)-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 57018774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).