(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid

C11H20O3 — CID 94426880

IUPAC(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C11H20O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyQEPVCNVNAWXWGP-UWVGGRQHSA-N
MW200.28 g/mol
LogP2.04
Rot. Bonds4

About (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid

(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid (PubChem CID 94426880) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid
PubChem CID94426880
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid
SMILESCC[C@H](C(=O)O)[C@@H](O)C1CCCCC1
InChIInChI=1S/C11H20O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3,(H,13,14)/t9-,10-/m0/s1
InChIKeyQEPVCNVNAWXWGP-UWVGGRQHSA-N
XLogP2.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy(oxan-3-yl)methyl]butanoic acid
CID 63740789
2-cycloheptylbutanoic acid
CID 79007061
CID 173256646
CID 173256646
2-cyclopentyl-3-hydroxypentanoic acid
CID 141134348
2-[cyclobutyl(methylamino)methyl]butanoic acid
CID 116959758
2-[[(1S)-1-cycloheptylethyl]amino]butanoic acid
CID 81392114
2-[[(1R)-1-cycloheptylethyl]amino]butanoic acid
CID 81392766
(2R)-2-cycloheptyl-2-hydroxyacetic acid
CID 158640375
2-(aminomethyl)-3-(cyclohexylmethyl)pentanoic acid
CID 69268124
2-amino-4-cyclohexylhexanoic acid
CID 19433409
2-(1-cyclopentylethylamino)butanoic acid
CID 64667783
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid?
The IUPAC name of (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid (CID 94426880) is (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid?
The canonical SMILES for (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid is CC[C@H](C(=O)O)[C@@H](O)C1CCCCC1.
What is the InChIKey of (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid?
The InChIKey is QEPVCNVNAWXWGP-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-9(11(13)14)10(12)8-6-4-3-5-7-8/h8-10,12H,2-7H2,1H3,(H,13,14)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid?
(2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-cyclohexyl(hydroxy)methyl]butanoic acid is sourced from PubChem (CID 94426880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).