(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid

C12H22O5 — CID 171975694

IUPAC(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-7(2)8(10(14)15)9(13)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyHVWVKJWGJAXEHY-XHNCKOQMSA-N
MW246.30 g/mol
LogP1.44
Rot. Bonds5

About (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid

(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid (PubChem CID 171975694) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
PubChem CID171975694
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22O5/c1-6-7(2)8(10(14)15)9(13)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t7-,8-,9+/m0/s1
InChIKeyHVWVKJWGJAXEHY-XHNCKOQMSA-N
XLogP1.44
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid with MolForge

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Related Compounds

[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
2-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 175591882
4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
(2S,3S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpentanoic acid
CID 22806266
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid (CID 171975694) is (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid is CC[C@H](C)[C@H](C(=O)O)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid?
The InChIKey is HVWVKJWGJAXEHY-XHNCKOQMSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-7(2)8(10(14)15)9(13)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t7-,8-,9+/m0/s1.
What are the key properties of (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid?
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid is sourced from PubChem (CID 171975694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).