tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate

C25H35NO4Si — CID 102375366

IUPACtert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C25H35NO4Si/c1-25(2,3)30-23(27)21(17-19-13-9-7-10-14-19)26-24(28)29-18-22(31(4,5)6)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22?/m0/s1
InChIKeyWMMRQNZMJWXCDH-HMTLIYDFSA-N
MW441.64 g/mol
LogP5.33
Rot. Bonds8

About tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate

tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate (PubChem CID 102375366) has the molecular formula C25H35NO4Si and a molecular weight of 441.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate
PubChem CID102375366
Molecular FormulaC25H35NO4Si
Molecular Weight441.64 g/mol
Exact Mass441.23
IUPAC Nametert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C
InChIInChI=1S/C25H35NO4Si/c1-25(2,3)30-23(27)21(17-19-13-9-7-10-14-19)26-24(28)29-18-22(31(4,5)6)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22?/m0/s1
InChIKeyWMMRQNZMJWXCDH-HMTLIYDFSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxyhexyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 174197521
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 101072328
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate (CID 102375366) is tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(c1ccccc1)[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate?
The InChIKey is WMMRQNZMJWXCDH-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H35NO4Si/c1-25(2,3)30-23(27)21(17-19-13-9-7-10-14-19)26-24(28)29-18-22(31(4,5)6)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,26,28)/t21-,22?/m0/s1.
What are the key properties of tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate?
tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate has a molecular weight of 441.64 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate is sourced from PubChem (CID 102375366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).