(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

C12H22O4 — CID 122408523

IUPAC(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESCC[C@H](C)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-8(2)9(11(14)15)7-10(13)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyMSWJCGHMPAEXAY-IENPIDJESA-N
MW230.30 g/mol
LogP2.47
Rot. Bonds5

About (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (PubChem CID 122408523) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
PubChem CID122408523
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESCC[C@H](C)C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4/c1-6-8(2)9(11(14)15)7-10(13)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m0/s1
InChIKeyMSWJCGHMPAEXAY-IENPIDJESA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoic acid
CID 157091063
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (CID 122408523) is (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is CC[C@H](C)C(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The InChIKey is MSWJCGHMPAEXAY-IENPIDJESA-N. The full InChI is InChI=1S/C12H22O4/c1-6-8(2)9(11(14)15)7-10(13)16-12(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,15)/t8-,9?/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 122408523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).