methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate

C22H27NO4 — CID 102288045

IUPACmethyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate
SMILESCOC(=O)[C@](NC(=O)c1ccccc1)(c1ccccc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-16(27-21(2,3)4)22(20(25)26-5,18-14-10-7-11-15-18)23-19(24)17-12-8-6-9-13-17/h6-16H,1-5H3,(H,23,24)/t16-,22-/m1/s1
InChIKeyFVMQTVQYMPZBAK-OPAMFIHVSA-N
MW369.46 g/mol
LogP3.69
Rot. Bonds6

About methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate

methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate (PubChem CID 102288045) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate
PubChem CID102288045
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate
SMILESCOC(=O)[C@](NC(=O)c1ccccc1)(c1ccccc1)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-16(27-21(2,3)4)22(20(25)26-5,18-14-10-7-11-15-18)23-19(24)17-12-8-6-9-13-17/h6-16H,1-5H3,(H,23,24)/t16-,22-/m1/s1
InChIKeyFVMQTVQYMPZBAK-OPAMFIHVSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate?
The IUPAC name of methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate (CID 102288045) is methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate.
What is the SMILES notation for methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate?
The canonical SMILES for methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate is COC(=O)[C@](NC(=O)c1ccccc1)(c1ccccc1)[C@@H](C)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate?
The InChIKey is FVMQTVQYMPZBAK-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(27-21(2,3)4)22(20(25)26-5,18-14-10-7-11-15-18)23-19(24)17-12-8-6-9-13-17/h6-16H,1-5H3,(H,23,24)/t16-,22-/m1/s1.
What are the key properties of methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate?
methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate has a molecular weight of 369.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-benzamido-3-[(2-methylpropan-2-yl)oxy]-2-phenylbutanoate is sourced from PubChem (CID 102288045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).