(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide

C22H29FN2O4Si — CID 102533772

IUPAC(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](F)C(=O)NCc1ccccc1
InChIInChI=1S/C22H29FN2O4Si/c1-22(2,3)30(4,5)29-20(17-11-13-18(14-12-17)25(27)28)19(23)21(26)24-15-16-9-7-6-8-10-16/h6-14,19-20H,15H2,1-5H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyNCGJEXZSVLVMHL-PMACEKPBSA-N
MW432.57 g/mol
LogP5.31
Rot. Bonds8

About (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide

(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide (PubChem CID 102533772) has the molecular formula C22H29FN2O4Si and a molecular weight of 432.57 g/mol. Its IUPAC name is (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
PubChem CID102533772
Molecular FormulaC22H29FN2O4Si
Molecular Weight432.57 g/mol
Exact Mass432.19
IUPAC Name(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide
SMILESCC(C)(C)[Si](C)(C)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](F)C(=O)NCc1ccccc1
InChIInChI=1S/C22H29FN2O4Si/c1-22(2,3)30(4,5)29-20(17-11-13-18(14-12-17)25(27)28)19(23)21(26)24-15-16-9-7-6-8-10-16/h6-14,19-20H,15H2,1-5H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyNCGJEXZSVLVMHL-PMACEKPBSA-N
XLogP5.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
methyl 2-[[tert-butyl(dimethyl)silyl]oxy-(4-nitrophenyl)methyl]prop-2-enoate
CID 11739619
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
(3R,4S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 24862194
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 966357
2-(aminomethyl)-4,4-dimethyl-N-[(4-nitrophenyl)methyl]pentanamide
CID 107471435
(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
CID 11134977
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
tert-butyl N-methyl-N-[(2S)-1-[(4-nitrophenyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 165340610

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide (CID 102533772) is (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide is CC(C)(C)[Si](C)(C)O[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H](F)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide?
The InChIKey is NCGJEXZSVLVMHL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29FN2O4Si/c1-22(2,3)30(4,5)29-20(17-11-13-18(14-12-17)25(27)28)19(23)21(26)24-15-16-9-7-6-8-10-16/h6-14,19-20H,15H2,1-5H3,(H,24,26)/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide?
(2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide has a molecular weight of 432.57 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 102533772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).