methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate

C17H18O3 — CID 57115964

IUPACmethyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)C[C@@H](O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O3/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyPHHUIFXDKLPPBE-INIZCTEOSA-N
MW270.33 g/mol
LogP2.82
Rot. Bonds5

About methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate

methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate (PubChem CID 57115964) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
PubChem CID57115964
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namemethyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
SMILESCOC(=O)C[C@@H](O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H18O3/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1
InChIKeyPHHUIFXDKLPPBE-INIZCTEOSA-N
XLogP2.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl (3R,4R)-3-chloro-4-hydroxy-5-phenylpentanoate
CID 134934579
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
methyl (3R)-4-benzylsulfanyl-3-hydroxybutanoate
CID 111112332
(2R)-1-(4-phenylphenyl)propan-2-ol
CID 92983269

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate?
The IUPAC name of methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate (CID 57115964) is methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate is COC(=O)C[C@@H](O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate?
The InChIKey is PHHUIFXDKLPPBE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18O3/c1-20-17(19)12-16(18)11-13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate?
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate has a molecular weight of 270.33 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate is sourced from PubChem (CID 57115964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).