3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid

C31H41NO3Si — CID 68751186

IUPAC3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C31H41NO3Si/c1-24(27-17-11-8-12-18-27)32(22-25-14-9-7-10-15-25)29(21-30(33)34)28-19-13-16-26(20-28)23-35-36(5,6)31(2,3)4/h7-20,24,29H,21-23H2,1-6H3,(H,33,34)/t24-,29?/m0/s1
InChIKeyVCPALPHINXCHNV-CTLOQAHHSA-N
MW503.76 g/mol
LogP7.99
Rot. Bonds11

About 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid

3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid (PubChem CID 68751186) has the molecular formula C31H41NO3Si and a molecular weight of 503.76 g/mol. Its IUPAC name is 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid
PubChem CID68751186
Molecular FormulaC31H41NO3Si
Molecular Weight503.76 g/mol
Exact Mass503.29
IUPAC Name3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(CO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C31H41NO3Si/c1-24(27-17-11-8-12-18-27)32(22-25-14-9-7-10-15-25)29(21-30(33)34)28-19-13-16-26(20-28)23-35-36(5,6)31(2,3)4/h7-20,24,29H,21-23H2,1-6H3,(H,33,34)/t24-,29?/m0/s1
InChIKeyVCPALPHINXCHNV-CTLOQAHHSA-N
XLogP7.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.76
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid (CID 68751186) is 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid is C[C@@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)O)c1cccc(CO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is VCPALPHINXCHNV-CTLOQAHHSA-N. The full InChI is InChI=1S/C31H41NO3Si/c1-24(27-17-11-8-12-18-27)32(22-25-14-9-7-10-15-25)29(21-30(33)34)28-19-13-16-26(20-28)23-35-36(5,6)31(2,3)4/h7-20,24,29H,21-23H2,1-6H3,(H,33,34)/t24-,29?/m0/s1.
What are the key properties of 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid?
3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 503.76 g/mol, XLogP of 7.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 68751186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).