tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate

C17H32N2O4Si — CID 122379651

IUPACtert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
SMILESCC(C)(C)OC(=O)N[C@@H](C#C[Si](C)(C)C)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4Si/c1-16(2,3)22-14(20)13(18)12(10-11-24(7,8)9)19-15(21)23-17(4,5)6/h12-13H,18H2,1-9H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyFXQJKWMAEQNNFF-QWHCGFSZSA-N
MW356.54 g/mol
LogP2.43
Rot. Bonds3

About tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate (PubChem CID 122379651) has the molecular formula C17H32N2O4Si and a molecular weight of 356.54 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
PubChem CID122379651
Molecular FormulaC17H32N2O4Si
Molecular Weight356.54 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate
SMILESCC(C)(C)OC(=O)N[C@@H](C#C[Si](C)(C)C)[C@@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4Si/c1-16(2,3)22-14(20)13(18)12(10-11-24(7,8)9)19-15(21)23-17(4,5)6/h12-13H,18H2,1-9H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyFXQJKWMAEQNNFF-QWHCGFSZSA-N
XLogP2.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]dec-4-ynoate
CID 122379648
tert-butyl (2R,3S)-2-amino-5-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 122379649
3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoic acid
CID 178158247
methyl (2S,5S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-trimethylsilylhept-6-ynoate
CID 86618967
tert-butyl 2,4-diamino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 122688090
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-3-trimethylsilylprop-2-ynylidene]iron(1+)
CID 134900358
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl N-[(3R)-1-trimethylsilyl-6-tri(propan-2-yl)silyloxyhex-1-yn-3-yl]carbamate
CID 102122528
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate?
The IUPAC name of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate (CID 122379651) is tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate?
The canonical SMILES for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate is CC(C)(C)OC(=O)N[C@@H](C#C[Si](C)(C)C)[C@@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate?
The InChIKey is FXQJKWMAEQNNFF-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H32N2O4Si/c1-16(2,3)22-14(20)13(18)12(10-11-24(7,8)9)19-15(21)23-17(4,5)6/h12-13H,18H2,1-9H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate?
tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate has a molecular weight of 356.54 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-trimethylsilylpent-4-ynoate is sourced from PubChem (CID 122379651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).