(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid

C21H41NO6Si — CID 11633393

IUPAC(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H41NO6Si/c1-15(28-29(8,9)21(5,6)7)17(23)14-12-10-11-13-16(18(24)25)22-19(26)27-20(2,3)4/h15-16H,10-14H2,1-9H3,(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyVDOXZRCXEGZFCH-CVEARBPZSA-N
MW431.65 g/mol
LogP4.89
Rot. Bonds11

About (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid

(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid (PubChem CID 11633393) has the molecular formula C21H41NO6Si and a molecular weight of 431.65 g/mol. Its IUPAC name is (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid.

Molecular Properties

Compound Name(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
PubChem CID11633393
Molecular FormulaC21H41NO6Si
Molecular Weight431.65 g/mol
Exact Mass431.27
IUPAC Name(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C21H41NO6Si/c1-15(28-29(8,9)21(5,6)7)17(23)14-12-10-11-13-16(18(24)25)22-19(26)27-20(2,3)4/h15-16H,10-14H2,1-9H3,(H,22,26)(H,24,25)/t15-,16+/m1/s1
InChIKeyVDOXZRCXEGZFCH-CVEARBPZSA-N
XLogP4.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
tert-butyl (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;tert-butyl (2S)-9-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxoundecanoate;2-methylbutanoic acid
CID 159899433
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
CID 163724094
CID 163724094
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?
The IUPAC name of (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid (CID 11633393) is (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid.
What is the SMILES notation for (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?
The canonical SMILES for (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid is C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?
The InChIKey is VDOXZRCXEGZFCH-CVEARBPZSA-N. The full InChI is InChI=1S/C21H41NO6Si/c1-15(28-29(8,9)21(5,6)7)17(23)14-12-10-11-13-16(18(24)25)22-19(26)27-20(2,3)4/h15-16H,10-14H2,1-9H3,(H,22,26)(H,24,25)/t15-,16+/m1/s1.
What are the key properties of (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid?
(2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid has a molecular weight of 431.65 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxodecanoic acid is sourced from PubChem (CID 11633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).