tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate

C23H38FNO5Si — CID 140529224

IUPACtert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38FNO5Si/c1-22(2,3)29-20(26)14-18(19(15-24)30-31(7,8)23(4,5)6)25-21(27)28-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3,(H,25,27)/t18-,19-/m1/s1
InChIKeyHOPUXRGALNWGTG-RTBURBONSA-N
MW455.64 g/mol
LogP5.37
Rot. Bonds9

About tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 140529224) has the molecular formula C23H38FNO5Si and a molecular weight of 455.64 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID140529224
Molecular FormulaC23H38FNO5Si
Molecular Weight455.64 g/mol
Exact Mass455.25
IUPAC Nametert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38FNO5Si/c1-22(2,3)29-20(26)14-18(19(15-24)30-31(7,8)23(4,5)6)25-21(27)28-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3,(H,25,27)/t18-,19-/m1/s1
InChIKeyHOPUXRGALNWGTG-RTBURBONSA-N
XLogP5.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-Butoxycarbonyl-L-aspartic acid beta-benzyl ester
CID 1581888
t-Butyloxycarbonylaspartic acid alpha-benzyl ester
CID 82036
4-tert-Butyl hydrogen N-((phenylmethoxy)carbonyl)-L-aspartate
CID 111082
4-(Benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}-4-oxobutanoic acid
CID 4450951
(3S)-4-(benzyloxy)-3-(((tert-butoxy)carbonyl)amino)-4-oxobutanoic acid
CID 7017887
(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 17999365
Boc-D-Asp-OBzl
CID 11759109
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
N-((benzyloxy)carbonyl)-O-(tert-butyldimethylsilyl)-L-threonine
CID 10915562
benzyl N-(5,5-dimethyl-2-oxooxolan-3-yl)carbamate
CID 74929537
benzyl (2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 71762392
benzyl (2S,4R)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 71762393

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate (CID 140529224) is tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate is CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is HOPUXRGALNWGTG-RTBURBONSA-N. The full InChI is InChI=1S/C23H38FNO5Si/c1-22(2,3)29-20(26)14-18(19(15-24)30-31(7,8)23(4,5)6)25-21(27)28-16-17-12-10-9-11-13-17/h9-13,18-19H,14-16H2,1-8H3,(H,25,27)/t18-,19-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 455.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 140529224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).