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

C20H32FNO5Si — CID 59806229

IUPACmethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32FNO5Si/c1-20(2,3)28(5,6)27-17(13-21)16(12-18(23)25-4)22-19(24)26-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyXVGIYFCKDIIYSP-IAGOWNOFSA-N
MW413.56 g/mol
LogP4.20
Rot. Bonds9

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

methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 59806229) has the molecular formula C20H32FNO5Si and a molecular weight of 413.56 g/mol. Its IUPAC name is methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
PubChem CID59806229
Molecular FormulaC20H32FNO5Si
Molecular Weight413.56 g/mol
Exact Mass413.20
IUPAC Namemethyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H32FNO5Si/c1-20(2,3)28(5,6)27-17(13-21)16(12-18(23)25-4)22-19(24)26-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,22,24)/t16-,17-/m1/s1
InChIKeyXVGIYFCKDIIYSP-IAGOWNOFSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.20
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
Alanine, N-benzyloxycarbonyl-3-vinyloxycarbonyl-, vinyl ester, L-
CID 52107
(3S)-4-(benzyloxy)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
CID 17999365
N-((benzyloxy)carbonyl)-O-(tert-butyldimethylsilyl)-L-threonine
CID 10915562
(S)-Methyl 3-(cbz-amino)butanoate
CID 11242166
Methyl (1S,6R)-6-{[(benzyloxy)carbonyl]amino}cyclohex-3-ene-1-carboxylate
CID 11392118
benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate
CID 12003540
methyl (2S)-4-fluoro-2-(phenylmethoxycarbonylamino)butanoate
CID 177853208
Boc-D-Asp(OBzl)-OH
CID 6994663
Phenylmethyl (3S)-3-[[(1,1-dimethylethoxy)carbonyl]amino]-4-hydroxybutanoate
CID 10040985

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate (CID 59806229) is methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](CF)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is XVGIYFCKDIIYSP-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H32FNO5Si/c1-20(2,3)28(5,6)27-17(13-21)16(12-18(23)25-4)22-19(24)26-14-15-10-8-7-9-11-15/h7-11,16-17H,12-14H2,1-6H3,(H,22,24)/t16-,17-/m1/s1.
What are the key properties of methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate?
methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 413.56 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-fluoro-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 59806229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).