(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid

C31H45N3O6Si — CID 68568949

IUPAC(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H45N3O6Si/c1-30(2,3)40-29(38)34-20-18-23(19-21-34)32-28(37)33(7)26(27(35)36)22-39-41(31(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26H,18-22H2,1-7H3,(H,32,37)(H,35,36)/t26-/m0/s1
InChIKeyVYQOTSKGPZLWBB-SANMLTNESA-N
MW583.80 g/mol
LogP4.06
Rot. Bonds8

About (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid

(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid (PubChem CID 68568949) has the molecular formula C31H45N3O6Si and a molecular weight of 583.80 g/mol. Its IUPAC name is (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid
PubChem CID68568949
Molecular FormulaC31H45N3O6Si
Molecular Weight583.80 g/mol
Exact Mass583.31
IUPAC Name(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid
SMILESCN(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C31H45N3O6Si/c1-30(2,3)40-29(38)34-20-18-23(19-21-34)32-28(37)33(7)26(27(35)36)22-39-41(31(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26H,18-22H2,1-7H3,(H,32,37)(H,35,36)/t26-/m0/s1
InChIKeyVYQOTSKGPZLWBB-SANMLTNESA-N
XLogP4.06
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.80
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl 4-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
CID 94812936
tert-butyl 4-(benzoylcarbamothioylamino)piperidine-1-carboxylate
CID 75480976
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 174543785
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid (CID 68568949) is (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid is CN(C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid?
The InChIKey is VYQOTSKGPZLWBB-SANMLTNESA-N. The full InChI is InChI=1S/C31H45N3O6Si/c1-30(2,3)40-29(38)34-20-18-23(19-21-34)32-28(37)33(7)26(27(35)36)22-39-41(31(4,5)6,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26H,18-22H2,1-7H3,(H,32,37)(H,35,36)/t26-/m0/s1.
What are the key properties of (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid?
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid has a molecular weight of 583.80 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 68568949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).