benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H37NO5Si — CID 10526313

IUPACbenzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C22H37NO5Si/c1-21(2,3)28-20(25)23-18(16-27-29(7,8)22(4,5)6)14-19(24)26-15-17-12-10-9-11-13-17/h9-13,18H,14-16H2,1-8H3,(H,23,25)/t18-/m0/s1
InChIKeyNQMGRVWKGQDLAF-SFHVURJKSA-N
MW423.63 g/mol
LogP5.03
Rot. Bonds8

About benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10526313) has the molecular formula C22H37NO5Si and a molecular weight of 423.63 g/mol. Its IUPAC name is benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10526313
Molecular FormulaC22H37NO5Si
Molecular Weight423.63 g/mol
Exact Mass423.24
IUPAC Namebenzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)OCc1ccccc1
InChIInChI=1S/C22H37NO5Si/c1-21(2,3)28-20(25)23-18(16-27-29(7,8)22(4,5)6)14-19(24)26-15-17-12-10-9-11-13-17/h9-13,18H,14-16H2,1-8H3,(H,23,25)/t18-/m0/s1
InChIKeyNQMGRVWKGQDLAF-SFHVURJKSA-N
XLogP5.03
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.63
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10526313) is benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NQMGRVWKGQDLAF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H37NO5Si/c1-21(2,3)28-20(25)23-18(16-27-29(7,8)22(4,5)6)14-19(24)26-15-17-12-10-9-11-13-17/h9-13,18H,14-16H2,1-8H3,(H,23,25)/t18-/m0/s1.
What are the key properties of benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 423.63 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10526313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).