3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid

C19H39NO5Si — CID 90700845

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
SMILESCCCC(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39NO5Si/c1-11-12-14(20(8)17(23)24-18(2,3)4)15(13-16(21)22)25-26(9,10)19(5,6)7/h14-15H,11-13H2,1-10H3,(H,21,22)
InChIKeyNLWPKRRJISIXLY-UHFFFAOYSA-N
MW389.61 g/mol
LogP4.89
Rot. Bonds8

About 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid (PubChem CID 90700845) has the molecular formula C19H39NO5Si and a molecular weight of 389.61 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
PubChem CID90700845
Molecular FormulaC19H39NO5Si
Molecular Weight389.61 g/mol
Exact Mass389.26
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid
SMILESCCCC(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H39NO5Si/c1-11-12-14(20(8)17(23)24-18(2,3)4)15(13-16(21)22)25-26(9,10)19(5,6)7/h14-15H,11-13H2,1-10H3,(H,21,22)
InChIKeyNLWPKRRJISIXLY-UHFFFAOYSA-N
XLogP4.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxo-4-(propan-2-ylamino)butyl]-N-methylcarbamate
CID 123313844
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
[(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
(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]nonan-3-one
CID 132991372
tert-butyl N-[(3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 89080770
3-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexan-1-ol
CID 146163917
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhexanoate
CID 101115916

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid (CID 90700845) is 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid is CCCC(C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid?
The InChIKey is NLWPKRRJISIXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO5Si/c1-11-12-14(20(8)17(23)24-18(2,3)4)15(13-16(21)22)25-26(9,10)19(5,6)7/h14-15H,11-13H2,1-10H3,(H,21,22).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid has a molecular weight of 389.61 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoic acid is sourced from PubChem (CID 90700845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).