5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid

C17H34N2O7Si — CID 19691482

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C17H34N2O7Si/c1-16(2,3)26-15(22)18-13(11-25-27(7,8)17(4,5)6)12(9-14(20)21)10-19(23)24/h12-13H,9-11H2,1-8H3,(H,18,22)(H,20,21)
InChIKeyYSEDXOLIQPJRRV-UHFFFAOYSA-N
MW406.55 g/mol
LogP3.27
Rot. Bonds9

About 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid

5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid (PubChem CID 19691482) has the molecular formula C17H34N2O7Si and a molecular weight of 406.55 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid
PubChem CID19691482
Molecular FormulaC17H34N2O7Si
Molecular Weight406.55 g/mol
Exact Mass406.21
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid
SMILESCC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/C17H34N2O7Si/c1-16(2,3)26-15(22)18-13(11-25-27(7,8)17(4,5)6)12(9-14(20)21)10-19(23)24/h12-13H,9-11H2,1-8H3,(H,18,22)(H,20,21)
InChIKeyYSEDXOLIQPJRRV-UHFFFAOYSA-N
XLogP3.27
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87219695
tert-butyl N-[(2S,3R)-3-amino-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]carbamate
CID 58901310
tert-butyl N-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methylpent-4-en-2-yl]carbamate
CID 10958910
tert-butyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyheptadecan-2-yl]carbamate
CID 11752411
ethyl (3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546793
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)-5-phenylpentanoate
CID 71546488
tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate
CID 87647512
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
benzyl (3R,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)heptanoate
CID 71546640
methyl (2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3-nitrophenyl)methoxy]butanoate
CID 10300524
tert-butyl N-[(2S,3S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxooctadecan-2-yl]carbamate
CID 101386007
(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 88701729

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid (CID 19691482) is 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid is CC(C)(C)OC(=O)NC(CO[Si](C)(C)C(C)(C)C)C(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid?
The InChIKey is YSEDXOLIQPJRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O7Si/c1-16(2,3)26-15(22)18-13(11-25-27(7,8)17(4,5)6)12(9-14(20)21)10-19(23)24/h12-13H,9-11H2,1-8H3,(H,18,22)(H,20,21).
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid?
5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid has a molecular weight of 406.55 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(nitromethyl)pentanoic acid is sourced from PubChem (CID 19691482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).