[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C26H51NO5Si — CID 72722862

IUPAC[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C26H51NO5Si/c1-15-17-21(32-33(13,14)26(9,10)11)19(4)22(18(3)16-2)30-23(28)20(5)27(12)24(29)31-25(6,7)8/h15,18-22H,1,16-17H2,2-14H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyPZNBSKSZUWPDSC-BIRZXAFVSA-N
MW485.78 g/mol
LogP6.80
Rot. Bonds11

About [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 72722862) has the molecular formula C26H51NO5Si and a molecular weight of 485.78 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID72722862
Molecular FormulaC26H51NO5Si
Molecular Weight485.78 g/mol
Exact Mass485.35
IUPAC Name[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C26H51NO5Si/c1-15-17-21(32-33(13,14)26(9,10)11)19(4)22(18(3)16-2)30-23(28)20(5)27(12)24(29)31-25(6,7)8/h15,18-22H,1,16-17H2,2-14H3/t18-,19-,20+,21-,22+/m0/s1
InChIKeyPZNBSKSZUWPDSC-BIRZXAFVSA-N
XLogP6.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.78
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-ol
CID 72722963
3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
CID 90700845
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
methyl (E,5S,6R,7R,8S)-5-[tert-butyl(dimethyl)silyl]oxy-7-methoxy-2,6,8-trimethyldec-2-enoate
CID 102142959
tert-butyl-[(2S,3R)-2-iodohex-5-en-3-yl]oxy-dimethylsilane
CID 102090847
[(3R,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-7-oxoheptan-3-yl] 2-bromopropanoate
CID 16753972
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
CID 163994359
[(2S)-pent-4-en-2-yl] (2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enoate
CID 11453876
tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 89080770

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 72722862) is [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](OC(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C)[C@@H](C)CC.
What is the InChIKey of [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is PZNBSKSZUWPDSC-BIRZXAFVSA-N. The full InChI is InChI=1S/C26H51NO5Si/c1-15-17-21(32-33(13,14)26(9,10)11)19(4)22(18(3)16-2)30-23(28)20(5)27(12)24(29)31-25(6,7)8/h15,18-22H,1,16-17H2,2-14H3/t18-,19-,20+,21-,22+/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
[(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 485.78 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylnon-8-en-4-yl] (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 72722862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).