(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid

C14H20O4 — CID 102572209

IUPAC(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](C(=O)O)[C@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C14H20O4/c1-10(13(15)11(2)14(16)17)8-18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3,(H,16,17)/t10-,11-,13+/m0/s1
InChIKeyXEQGKKHKACMSKL-GMXVVIOVSA-N
MW252.31 g/mol
LogP1.92
Rot. Bonds7

About (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid

(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid (PubChem CID 102572209) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
PubChem CID102572209
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
SMILESC[C@H](C(=O)O)[C@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C14H20O4/c1-10(13(15)11(2)14(16)17)8-18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3,(H,16,17)/t10-,11-,13+/m0/s1
InChIKeyXEQGKKHKACMSKL-GMXVVIOVSA-N
XLogP1.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
CID 89280220
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
CID 71414407
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
methyl (E,4S,5S,6S)-4,5-dihydroxy-6-methyl-7-phenylmethoxyhept-2-enoate
CID 72723656
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid (CID 102572209) is (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid is C[C@H](C(=O)O)[C@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid?
The InChIKey is XEQGKKHKACMSKL-GMXVVIOVSA-N. The full InChI is InChI=1S/C14H20O4/c1-10(13(15)11(2)14(16)17)8-18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15H,8-9H2,1-2H3,(H,16,17)/t10-,11-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid?
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 102572209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).