methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H54FNO6Si — CID 161093212

IUPACmethyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H54FNO6Si/c1-20(2)28(39-40(21(3)4,22(5)6)23(7)8)27(19-24-13-15-25(32)16-14-24)37-18-17-26(29(34)36-12)33-30(35)38-31(9,10)11/h13-16,20-23,26-28H,17-19H2,1-12H3,(H,33,35)/t26-,27+,28-/m0/s1
InChIKeyNBXYXHHFOQYYTM-IARZGTGTSA-N
MW583.86 g/mol
LogP7.43
Rot. Bonds15

About methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 161093212) has the molecular formula C31H54FNO6Si and a molecular weight of 583.86 g/mol. Its IUPAC name is methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID161093212
Molecular FormulaC31H54FNO6Si
Molecular Weight583.86 g/mol
Exact Mass583.37
IUPAC Namemethyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H54FNO6Si/c1-20(2)28(39-40(21(3)4,22(5)6)23(7)8)27(19-24-13-15-25(32)16-14-24)37-18-17-26(29(34)36-12)33-30(35)38-31(9,10)11/h13-16,20-23,26-28H,17-19H2,1-12H3,(H,33,35)/t26-,27+,28-/m0/s1
InChIKeyNBXYXHHFOQYYTM-IARZGTGTSA-N
XLogP7.43
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.86
LogP ≤ 57.43
H-Bond Donors ≤ 51
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)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 161093212) is methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@H](CCO[C@H](Cc1ccc(F)cc1)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NBXYXHHFOQYYTM-IARZGTGTSA-N. The full InChI is InChI=1S/C31H54FNO6Si/c1-20(2)28(39-40(21(3)4,22(5)6)23(7)8)27(19-24-13-15-25(32)16-14-24)37-18-17-26(29(34)36-12)33-30(35)38-31(9,10)11/h13-16,20-23,26-28H,17-19H2,1-12H3,(H,33,35)/t26-,27+,28-/m0/s1.
What are the key properties of methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 583.86 g/mol, XLogP of 7.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(2R,3S)-1-(4-fluorophenyl)-4-methyl-3-tri(propan-2-yl)silyloxypentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 161093212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).