methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate

C18H20O3 — CID 101428067

IUPACmethyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
SMILESCOC(=O)[C@@H]([C@H](C)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-13(14-9-5-3-6-10-14)16(18(20)21-2)17(19)15-11-7-4-8-12-15/h3-13,16-17,19H,1-2H3/t13-,16+,17+/m1/s1
InChIKeyVRMKPODTSJKWMP-COXVUDFISA-N
MW284.36 g/mol
LogP3.31
Rot. Bonds5

About methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate

methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate (PubChem CID 101428067) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
PubChem CID101428067
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Namemethyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate
SMILESCOC(=O)[C@@H]([C@H](C)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H20O3/c1-13(14-9-5-3-6-10-14)16(18(20)21-2)17(19)15-11-7-4-8-12-15/h3-13,16-17,19H,1-2H3/t13-,16+,17+/m1/s1
InChIKeyVRMKPODTSJKWMP-COXVUDFISA-N
XLogP3.31
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-3-phenylbutanoate
CID 14023743
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl (2S,3S)-2-[hydroxy(phenyl)methyl]-3-phenyl-3-phenylsulfanylpropanoate
CID 100933049
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723
methyl 2-chloro-3-phenylbutanoate
CID 62225465
methyl (2S)-2-[(R)-methoxy(phenyl)methyl]-3-methylbutanoate
CID 10752293
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
methyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]-3-phenylpent-4-enoate
CID 59927754
methyl 2-[hydroxy-(4-methoxyphenyl)methyl]-3-methylbutanoate
CID 55071608

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate?
The IUPAC name of methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate (CID 101428067) is methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate.
What is the SMILES notation for methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate?
The canonical SMILES for methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate is COC(=O)[C@@H]([C@H](C)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate?
The InChIKey is VRMKPODTSJKWMP-COXVUDFISA-N. The full InChI is InChI=1S/C18H20O3/c1-13(14-9-5-3-6-10-14)16(18(20)21-2)17(19)15-11-7-4-8-12-15/h3-13,16-17,19H,1-2H3/t13-,16+,17+/m1/s1.
What are the key properties of methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate?
methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate has a molecular weight of 284.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylbutanoate is sourced from PubChem (CID 101428067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).