methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate

C30H44N2O8Si — CID 134865985

IUPACmethyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)[C@H]([C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H44N2O8Si/c1-21(2)41(22(3)4,23(5)6)40-20-26(33)27(28(34)37-7)32(30(36)39-19-25-16-12-9-13-17-25)31-29(35)38-18-24-14-10-8-11-15-24/h8-17,21-23,26-27,33H,18-20H2,1-7H3,(H,31,35)/t26-,27+/m1/s1
InChIKeyMLVIMUJATNTKCY-SXOMAYOGSA-N
MW588.77 g/mol
LogP5.56
Rot. Bonds13

About methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate

methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate (PubChem CID 134865985) has the molecular formula C30H44N2O8Si and a molecular weight of 588.77 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
PubChem CID134865985
Molecular FormulaC30H44N2O8Si
Molecular Weight588.77 g/mol
Exact Mass588.29
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
SMILESCOC(=O)[C@H]([C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H44N2O8Si/c1-21(2)41(22(3)4,23(5)6)40-20-26(33)27(28(34)37-7)32(30(36)39-19-25-16-12-9-13-17-25)31-29(35)38-18-24-14-10-8-11-15-24/h8-17,21-23,26-27,33H,18-20H2,1-7H3,(H,31,35)/t26-,27+/m1/s1
InChIKeyMLVIMUJATNTKCY-SXOMAYOGSA-N
XLogP5.56
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate (CID 134865985) is methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate is COC(=O)[C@H]([C@H](O)CO[Si](C(C)C)(C(C)C)C(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?
The InChIKey is MLVIMUJATNTKCY-SXOMAYOGSA-N. The full InChI is InChI=1S/C30H44N2O8Si/c1-21(2)41(22(3)4,23(5)6)40-20-26(33)27(28(34)37-7)32(30(36)39-19-25-16-12-9-13-17-25)31-29(35)38-18-24-14-10-8-11-15-24/h8-17,21-23,26-27,33H,18-20H2,1-7H3,(H,31,35)/t26-,27+/m1/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?
methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate has a molecular weight of 588.77 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate is sourced from PubChem (CID 134865985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).