methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C31H46N2O6Si — CID 59706022

IUPACmethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H46N2O6Si/c1-22(2)20-25(33-29(36)39-30(3,4)5)27(34)32-26(28(35)37-9)21-38-40(31(6,7)8,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3,(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyRNVGSLPHSVVOEM-UIOOFZCWSA-N
MW570.80 g/mol
LogP4.16
Rot. Bonds11

About methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 59706022) has the molecular formula C31H46N2O6Si and a molecular weight of 570.80 g/mol. Its IUPAC name is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID59706022
Molecular FormulaC31H46N2O6Si
Molecular Weight570.80 g/mol
Exact Mass570.31
IUPAC Namemethyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESCOC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H46N2O6Si/c1-22(2)20-25(33-29(36)39-30(3,4)5)27(34)32-26(28(35)37-9)21-38-40(31(6,7)8,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3,(H,32,34)(H,33,36)/t25-,26-/m0/s1
InChIKeyRNVGSLPHSVVOEM-UIOOFZCWSA-N
XLogP4.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 59706022) is methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is COC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is RNVGSLPHSVVOEM-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H46N2O6Si/c1-22(2)20-25(33-29(36)39-30(3,4)5)27(34)32-26(28(35)37-9)21-38-40(31(6,7)8,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25-26H,20-21H2,1-9H3,(H,32,34)(H,33,36)/t25-,26-/m0/s1.
What are the key properties of methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 570.80 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 59706022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).