tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

C27H47NO7Si — CID 10602186

IUPACtert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C27H47NO7Si/c1-25(2,3)34-24(30)28-20(17-31-16-19-14-12-11-13-15-19)23(35-36(9,10)26(4,5)6)22(29)21-18-32-27(7,8)33-21/h11-15,20-23,29H,16-18H2,1-10H3,(H,28,30)/t20-,21-,22+,23-/m0/s1
InChIKeyQWRCROSRHXGSSW-GPJHCHHRSA-N
MW525.76 g/mol
LogP5.00
Rot. Bonds10

About tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (PubChem CID 10602186) has the molecular formula C27H47NO7Si and a molecular weight of 525.76 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
PubChem CID10602186
Molecular FormulaC27H47NO7Si
Molecular Weight525.76 g/mol
Exact Mass525.31
IUPAC Nametert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C27H47NO7Si/c1-25(2,3)34-24(30)28-20(17-31-16-19-14-12-11-13-15-19)23(35-36(9,10)26(4,5)6)22(29)21-18-32-27(7,8)33-21/h11-15,20-23,29H,16-18H2,1-10H3,(H,28,30)/t20-,21-,22+,23-/m0/s1
InChIKeyQWRCROSRHXGSSW-GPJHCHHRSA-N
XLogP5.00
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.76
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate (CID 10602186) is tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is QWRCROSRHXGSSW-GPJHCHHRSA-N. The full InChI is InChI=1S/C27H47NO7Si/c1-25(2,3)34-24(30)28-20(17-31-16-19-14-12-11-13-15-19)23(35-36(9,10)26(4,5)6)22(29)21-18-32-27(7,8)33-21/h11-15,20-23,29H,16-18H2,1-10H3,(H,28,30)/t20-,21-,22+,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 525.76 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 10602186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).