methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate

C26H38N2O4Si — CID 11259968

IUPACmethyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate
SMILESCCC(N[C@H](C(=O)OC)c1ccccc1)C(=O)Nc1ccccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H38N2O4Si/c1-8-21(27-23(25(30)31-5)19-14-10-9-11-15-19)24(29)28-22-17-13-12-16-20(22)18-32-33(6,7)26(2,3)4/h9-17,21,23,27H,8,18H2,1-7H3,(H,28,29)/t21?,23-/m0/s1
InChIKeyROJHHBFUVAMGRR-YANBTOMASA-N
MW470.69 g/mol
LogP5.43
Rot. Bonds10

About methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate

methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate (PubChem CID 11259968) has the molecular formula C26H38N2O4Si and a molecular weight of 470.69 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate
PubChem CID11259968
Molecular FormulaC26H38N2O4Si
Molecular Weight470.69 g/mol
Exact Mass470.26
IUPAC Namemethyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate
SMILESCCC(N[C@H](C(=O)OC)c1ccccc1)C(=O)Nc1ccccc1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H38N2O4Si/c1-8-21(27-23(25(30)31-5)19-14-10-9-11-15-19)24(29)28-22-17-13-12-16-20(22)18-32-33(6,7)26(2,3)4/h9-17,21,23,27H,8,18H2,1-7H3,(H,28,29)/t21?,23-/m0/s1
InChIKeyROJHHBFUVAMGRR-YANBTOMASA-N
XLogP5.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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2-cyano-N-[2-(methoxymethyl)phenyl]-2-phenylacetamide
CID 62878418
2-[2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]acetic acid
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3-[(2-methoxy-2-oxo-1-phenylethyl)amino]butanoic acid
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N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate (CID 11259968) is methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate is CCC(N[C@H](C(=O)OC)c1ccccc1)C(=O)Nc1ccccc1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate?
The InChIKey is ROJHHBFUVAMGRR-YANBTOMASA-N. The full InChI is InChI=1S/C26H38N2O4Si/c1-8-21(27-23(25(30)31-5)19-14-10-9-11-15-19)24(29)28-22-17-13-12-16-20(22)18-32-33(6,7)26(2,3)4/h9-17,21,23,27H,8,18H2,1-7H3,(H,28,29)/t21?,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate?
methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate has a molecular weight of 470.69 g/mol, XLogP of 5.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]-1-oxobutan-2-yl]amino]-2-phenylacetate is sourced from PubChem (CID 11259968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).