(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid

C14H20O3 — CID 134864943

IUPAC(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
SMILESCC([C@H](C)OCc1ccccc1)[C@@H](C)C(=O)O
InChIInChI=1S/C14H20O3/c1-10(11(2)14(15)16)12(3)17-9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,15,16)/t10?,11-,12+/m1/s1
InChIKeyXPHHRRYESDBVMP-SAIIYOCFSA-N
MW236.31 g/mol
LogP2.95
Rot. Bonds6

About (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid

(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid (PubChem CID 134864943) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
PubChem CID134864943
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
SMILESCC([C@H](C)OCc1ccccc1)[C@@H](C)C(=O)O
InChIInChI=1S/C14H20O3/c1-10(11(2)14(15)16)12(3)17-9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,15,16)/t10?,11-,12+/m1/s1
InChIKeyXPHHRRYESDBVMP-SAIIYOCFSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
(3S)-2,3-dimethyl-5-phenylmethoxyhexanoic acid
CID 175615592
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
3-[(4-chlorophenyl)methoxy]-2-methylbutanoic acid
CID 174667439
(2S,3S,5R)-5-chloro-3-hydroxy-2-methyl-5-phenylmethoxypentanoic acid
CID 175615578
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
ethane;(2S)-2-[2-[(2S)-2-[2-(2-phenylmethoxypropanoyloxy)propanoyloxy]propanoyl]oxypropanoyloxy]propanoic acid
CID 143088943

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid?
The IUPAC name of (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid (CID 134864943) is (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid.
What is the SMILES notation for (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid?
The canonical SMILES for (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid is CC([C@H](C)OCc1ccccc1)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid?
The InChIKey is XPHHRRYESDBVMP-SAIIYOCFSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(11(2)14(15)16)12(3)17-9-13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3,(H,15,16)/t10?,11-,12+/m1/s1.
What are the key properties of (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid?
(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid is sourced from PubChem (CID 134864943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).