methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate

C22H24N2O6 — CID 24761789

IUPACmethyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCC(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-29-21(27)19(15-9-5-3-6-10-15)23-17(25)13-14-18(26)24-20(22(28)30-2)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,20?/m1/s1
InChIKeyWWTUFUXJTVRZTD-FIWHBWSRSA-N
MW412.44 g/mol
LogP1.83
Rot. Bonds9

About methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate

methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate (PubChem CID 24761789) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate
PubChem CID24761789
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate
SMILESCOC(=O)C(NC(=O)CCC(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-29-21(27)19(15-9-5-3-6-10-15)23-17(25)13-14-18(26)24-20(22(28)30-2)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,20?/m1/s1
InChIKeyWWTUFUXJTVRZTD-FIWHBWSRSA-N
XLogP1.83
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate (CID 24761789) is methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate is COC(=O)C(NC(=O)CCC(=O)N[C@@H](C(=O)OC)c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate?
The InChIKey is WWTUFUXJTVRZTD-FIWHBWSRSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-21(27)19(15-9-5-3-6-10-15)23-17(25)13-14-18(26)24-20(22(28)30-2)16-11-7-4-8-12-16/h3-12,19-20H,13-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,20?/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate?
methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate has a molecular weight of 412.44 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-oxobutanoyl]amino]-2-phenylacetate is sourced from PubChem (CID 24761789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).