benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

C39H46N2O6Si — CID 102575734

IUPACbenzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H46N2O6Si/c1-39(2,3)48(4,5)47-33-23-21-30(22-24-33)26-35(37(43)45-27-31-17-11-7-12-18-31)40-36(42)34(25-29-15-9-6-10-16-29)41-38(44)46-28-32-19-13-8-14-20-32/h6-24,34-35H,25-28H2,1-5H3,(H,40,42)(H,41,44)/t34-,35-/m0/s1
InChIKeyPDWPCGIQCQWRSP-PXLJZGITSA-N
MW666.89 g/mol
LogP7.38
Rot. Bonds14

About benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate

benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (PubChem CID 102575734) has the molecular formula C39H46N2O6Si and a molecular weight of 666.89 g/mol. Its IUPAC name is benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
PubChem CID102575734
Molecular FormulaC39H46N2O6Si
Molecular Weight666.89 g/mol
Exact Mass666.31
IUPAC Namebenzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H46N2O6Si/c1-39(2,3)48(4,5)47-33-23-21-30(22-24-33)26-35(37(43)45-27-31-17-11-7-12-18-31)40-36(42)34(25-29-15-9-6-10-16-29)41-38(44)46-28-32-19-13-8-14-20-32/h6-24,34-35H,25-28H2,1-5H3,(H,40,42)(H,41,44)/t34-,35-/m0/s1
InChIKeyPDWPCGIQCQWRSP-PXLJZGITSA-N
XLogP7.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-2-methoxyphenoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11061089
benzyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 4054781
benzyl (2S)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14367196
benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl N-[(1R,2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-hydroxy-1-[(2S)-2-methyloxiran-2-yl]propan-2-yl]carbamate
CID 59027859
tert-butyl (2S)-2-[[(2S)-3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11007092

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate (CID 102575734) is benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is CC(C)(C)[Si](C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
The InChIKey is PDWPCGIQCQWRSP-PXLJZGITSA-N. The full InChI is InChI=1S/C39H46N2O6Si/c1-39(2,3)48(4,5)47-33-23-21-30(22-24-33)26-35(37(43)45-27-31-17-11-7-12-18-31)40-36(42)34(25-29-15-9-6-10-16-29)41-38(44)46-28-32-19-13-8-14-20-32/h6-24,34-35H,25-28H2,1-5H3,(H,40,42)(H,41,44)/t34-,35-/m0/s1.
What are the key properties of benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate?
benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate has a molecular weight of 666.89 g/mol, XLogP of 7.38, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate is sourced from PubChem (CID 102575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).