(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

C12H22O5 — CID 10634159

IUPAC(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)OC(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C12H22O5/c1-7(2)6-8(9(13)10(14)15)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyMQBZVKKOXKHFFK-IUCAKERBSA-N
MW246.30 g/mol
LogP1.44
Rot. Bonds5

About (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid

(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (PubChem CID 10634159) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
PubChem CID10634159
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
SMILESCC(C)C[C@H](C(=O)OC(C)(C)C)[C@H](O)C(=O)O
InChIInChI=1S/C12H22O5/c1-7(2)6-8(9(13)10(14)15)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1
InChIKeyMQBZVKKOXKHFFK-IUCAKERBSA-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

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Related Compounds

(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 20658002
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
5-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) (3S,4R)-3-hydroxy-2-methylidene-4-(2-methylpropyl)pentanedioate
CID 101397562
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
tert-butyl 2-isocyano-4-methylpentanoate
CID 75168707
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
(2S)-4-methyl-2-[(1R)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylsulfanylethyl]pentanoic acid
CID 10640775
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
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
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid (CID 10634159) is (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is CC(C)C[C@H](C(=O)OC(C)(C)C)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
The InChIKey is MQBZVKKOXKHFFK-IUCAKERBSA-N. The full InChI is InChI=1S/C12H22O5/c1-7(2)6-8(9(13)10(14)15)11(16)17-12(3,4)5/h7-9,13H,6H2,1-5H3,(H,14,15)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid?
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic 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-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid is sourced from PubChem (CID 10634159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).