prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate

C23H36N2O7Si — CID 59064560

IUPACprop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate
SMILESC=CCOC(=O)[C@@H](COC)C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H36N2O7Si/c1-8-13-31-22(27)18(15-30-5)14-19(16-32-33(6,7)23(2,3)4)24-21(26)17-9-11-20(12-10-17)25(28)29/h8-12,18-19H,1,13-16H2,2-7H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyXTAAJISFEFGRRG-MOPGFXCFSA-N
MW480.63 g/mol
LogP4.10
Rot. Bonds13

About prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate

prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate (PubChem CID 59064560) has the molecular formula C23H36N2O7Si and a molecular weight of 480.63 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate
PubChem CID59064560
Molecular FormulaC23H36N2O7Si
Molecular Weight480.63 g/mol
Exact Mass480.23
IUPAC Nameprop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate
SMILESC=CCOC(=O)[C@@H](COC)C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H36N2O7Si/c1-8-13-31-22(27)18(15-30-5)14-19(16-32-33(6,7)23(2,3)4)24-21(26)17-9-11-20(12-10-17)25(28)29/h8-12,18-19H,1,13-16H2,2-7H3,(H,24,26)/t18-,19+/m1/s1
InChIKeyXTAAJISFEFGRRG-MOPGFXCFSA-N
XLogP4.10
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

(2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoic acid
CID 20590860
methyl 2-[(4-nitrobenzoyl)amino]-3-oxobutanoate
CID 44557871
[(2S,4S)-4-benzyl-5-(hydroxyamino)-2-[(4-nitrobenzoyl)amino]-5-oxopentyl] acetate
CID 20590829
N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(4-nitrophenyl)butan-2-yl]-2,2-dichloroacetamide
CID 160664255
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
N-[(2S)-5-amino-4-methoxy-5-oxopentan-2-yl]-4-nitrobenzamide
CID 141010138
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475
tert-butyl-dimethyl-[(E)-3-(4-nitrophenyl)prop-2-enoxy]silane
CID 177135121
4-hydroxy-N-[(2S)-1-methoxybutan-2-yl]-3-nitrobenzamide
CID 99576799
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate?
The IUPAC name of prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate (CID 59064560) is prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate.
What is the SMILES notation for prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate?
The canonical SMILES for prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate is C=CCOC(=O)[C@@H](COC)C[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate?
The InChIKey is XTAAJISFEFGRRG-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H36N2O7Si/c1-8-13-31-22(27)18(15-30-5)14-19(16-32-33(6,7)23(2,3)4)24-21(26)17-9-11-20(12-10-17)25(28)29/h8-12,18-19H,1,13-16H2,2-7H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate?
prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate has a molecular weight of 480.63 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate is sourced from PubChem (CID 59064560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).