methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate

C20H20N2O4 — CID 23723817

IUPACmethyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C20H20N2O4/c1-13(20(24)25-2)21-19(23)15-9-10-17-16(12-15)22-18(26-17)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyOBCJZVOHGUNFFH-CYBMUJFWSA-N
MW352.39 g/mol
LogP2.90
Rot. Bonds6

About methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate

methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate (PubChem CID 23723817) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate
PubChem CID23723817
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIInChI=1S/C20H20N2O4/c1-13(20(24)25-2)21-19(23)15-9-10-17-16(12-15)22-18(26-17)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyOBCJZVOHGUNFFH-CYBMUJFWSA-N
XLogP2.90
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate (CID 23723817) is methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1.
What is the InChIKey of methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate?
The InChIKey is OBCJZVOHGUNFFH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13(20(24)25-2)21-19(23)15-9-10-17-16(12-15)22-18(26-17)11-8-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate?
methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate has a molecular weight of 352.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(2-phenylethyl)-1,3-benzoxazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 23723817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).