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

C17H17NO4 — CID 14039797

IUPACmethyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)14(15(19)12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeySKLXCVTWUGWRIR-GJZGRUSLSA-N
MW299.33 g/mol
LogP1.69
Rot. Bonds5

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

methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate (PubChem CID 14039797) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate
PubChem CID14039797
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)14(15(19)12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeySKLXCVTWUGWRIR-GJZGRUSLSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate (CID 14039797) is methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate is COC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate?
The InChIKey is SKLXCVTWUGWRIR-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-17(21)14(15(19)12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate?
methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate has a molecular weight of 299.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-benzamido-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 14039797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).