methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate

C26H28N2O4 — CID 24762008

IUPACmethyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25(29)23(21-12-5-3-6-13-21)27-17-19-10-9-11-20(16-19)18-28-24(26(30)32-2)22-14-7-4-8-15-22/h3-16,23-24,27-28H,17-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyXGLRYDZDLHEFMP-ZEQRLZLVSA-N
MW432.52 g/mol
LogP3.69
Rot. Bonds10

About methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate

methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate (PubChem CID 24762008) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
PubChem CID24762008
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25(29)23(21-12-5-3-6-13-21)27-17-19-10-9-11-20(16-19)18-28-24(26(30)32-2)22-14-7-4-8-15-22/h3-16,23-24,27-28H,17-18H2,1-2H3/t23-,24-/m0/s1
InChIKeyXGLRYDZDLHEFMP-ZEQRLZLVSA-N
XLogP3.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate with MolForge

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Related Compounds

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(2S)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
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(2R)-2-phenyl-2-[(3-propylphenyl)methylamino]acetic acid
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methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-2-phenylacetate
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(2S)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methylamino]-2-phenylacetamide
CID 95302590
2-(benzylamino)-2-(3-methoxyphenyl)acetamide
CID 10849658
methyl 2-phenyl-2-(pyridin-2-ylmethylamino)acetate
CID 60647783
methyl 2-[(2-methoxy-3-pyridinyl)methylamino]-2-phenylacetate
CID 78993371
methyl 2-[4-(benzenesulfonyloxy)phenyl]-2-(benzylamino)acetate
CID 23034294
methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate (CID 24762008) is methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate is COC(=O)[C@@H](NCc1cccc(CN[C@H](C(=O)OC)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate?
The InChIKey is XGLRYDZDLHEFMP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-25(29)23(21-12-5-3-6-13-21)27-17-19-10-9-11-20(16-19)18-28-24(26(30)32-2)22-14-7-4-8-15-22/h3-16,23-24,27-28H,17-18H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate?
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate has a molecular weight of 432.52 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate is sourced from PubChem (CID 24762008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).