(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid

C12H22O2 — CID 22877220

IUPAC(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
SMILESCC(C)[C@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyLYLMAUPUTGVDTQ-NSHDSACASA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds4

About (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid

(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid (PubChem CID 22877220) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
PubChem CID22877220
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
SMILESCC(C)[C@H](CC1CCCCC1)C(=O)O
InChIInChI=1S/C12H22O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1
InChIKeyLYLMAUPUTGVDTQ-NSHDSACASA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-6-cycloheptyl-2-propan-2-ylhex-4-enoic acid
CID 19868255
3-methyl-2-(thiolan-3-ylmethyl)butanoic acid
CID 115022743
2-(cyclohexylmethyl)-3-methyl-N-[3-(methylamino)propyl]butanamide
CID 119432403
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124
trisodium;2-(cyclohexylmethyl)-3-phosphonobutanedioic acid;hydride
CID 173326188
2-(cyclohexylmethyl)-3-methyl-N-pyrrolidin-3-ylbutanamide
CID 119452441
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
(2S)-2-bromo-3-cyclohexylpropanoic acid
CID 58736783
(2R)-2-chloro-3-cyclohexylpropanoic acid
CID 86657609
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
2-amino-3-cyclohexylpropanoic acid;2-amino-4,4-dimethylpentanoic acid
CID 175070006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid (CID 22877220) is (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid is CC(C)[C@H](CC1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid?
The InChIKey is LYLMAUPUTGVDTQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)11(12(13)14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid?
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 22877220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).