(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid

C11H14O3 — CID 124707867

IUPAC(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CO)CCc1ccccc1
InChIInChI=1S/C11H14O3/c12-8-10(11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m0/s1
InChIKeyVFKZQSGPVBXMTM-JTQLQIEISA-N
MW194.23 g/mol
LogP1.31
Rot. Bonds5

About (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid

(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid (PubChem CID 124707867) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
PubChem CID124707867
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid
SMILESO=C(O)[C@H](CO)CCc1ccccc1
InChIInChI=1S/C11H14O3/c12-8-10(11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m0/s1
InChIKeyVFKZQSGPVBXMTM-JTQLQIEISA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
4-amino-4-oxo-2-(2-phenylethyl)butanoic acid
CID 67288843
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
3-(2-hydroxyethyl)-5-phenylpentan-2-one
CID 103344035
5-phenyl-2-(phosphorosomethyl)pentanoic acid
CID 172849260
6-hydroxy-3-(2-phenylethyl)hexan-2-one
CID 174363911
2-methyl-4-phenylbutanoic acid
CID 66896591
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
2-(tert-butylsulfonylmethyl)-4-phenylbutanoic acid
CID 139674741
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-[(2-methoxyphenyl)methyl]-4-phenylbutanoic acid
CID 79422266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid (CID 124707867) is (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid is O=C(O)[C@H](CO)CCc1ccccc1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid?
The InChIKey is VFKZQSGPVBXMTM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14O3/c12-8-10(11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid?
(2S)-2-(hydroxymethyl)-4-phenylbutanoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-4-phenylbutanoic acid is sourced from PubChem (CID 124707867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).