methyl (2S)-2-hydroxy-3-phenylpropanoate

C10H12O3 — CID 5289077

IUPACmethyl (2S)-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
InChIKeyNMPPJJIBQQCOOI-VIFPVBQESA-N
MW180.20 g/mol
LogP0.76
Rot. Bonds3

About methyl (2S)-2-hydroxy-3-phenylpropanoate

methyl (2S)-2-hydroxy-3-phenylpropanoate (PubChem CID 5289077) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3-phenylpropanoate
PubChem CID5289077
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (2S)-2-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
InChIKeyNMPPJJIBQQCOOI-VIFPVBQESA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3-phenylpropanoate (CID 5289077) is methyl (2S)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3-phenylpropanoate is COC(=O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-hydroxy-3-phenylpropanoate?
The InChIKey is NMPPJJIBQQCOOI-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-3-phenylpropanoate?
methyl (2S)-2-hydroxy-3-phenylpropanoate has a molecular weight of 180.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 5289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).