(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid

C20H33NO5SSi — CID 70181169

IUPAC(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H33NO5SSi/c1-19(2,3)25-18(24)21-16(27-14-12-10-9-11-13-14)15(17(22)23)26-28(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyQBQOULJQTBLUHG-HOTGVXAUSA-N
MW427.64 g/mol
LogP5.10
Rot. Bonds7

About (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid

(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid (PubChem CID 70181169) has the molecular formula C20H33NO5SSi and a molecular weight of 427.64 g/mol. Its IUPAC name is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
PubChem CID70181169
Molecular FormulaC20H33NO5SSi
Molecular Weight427.64 g/mol
Exact Mass427.18
IUPAC Name(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C20H33NO5SSi/c1-19(2,3)25-18(24)21-16(27-14-12-10-9-11-13-14)15(17(22)23)26-28(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1
InChIKeyQBQOULJQTBLUHG-HOTGVXAUSA-N
XLogP5.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393
benzyl (2S,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 10575644
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
CID 138975548
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 102281432
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid
CID 141260079
3-(3-bromophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630955
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
4-[1-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]benzoic acid
CID 18350730

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The IUPAC name of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid (CID 70181169) is (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid.
What is the SMILES notation for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The canonical SMILES for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid is CC(C)(C)OC(=O)N[C@@H](Sc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
The InChIKey is QBQOULJQTBLUHG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H33NO5SSi/c1-19(2,3)25-18(24)21-16(27-14-12-10-9-11-13-14)15(17(22)23)26-28(7,8)20(4,5)6/h9-13,15-16H,1-8H3,(H,21,24)(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid?
(2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid has a molecular weight of 427.64 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpropanoic acid is sourced from PubChem (CID 70181169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).