3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide

C24H45F3N2O5SSi — CID 162558946

IUPAC3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide
SMILESCC(C)[Si](OCC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C24H45F3N2O5SSi/c1-16(2)36(17(3)4,18(5)6)34-15-22(7,8)19(28)14-20(30)29-21(31)23(9,10)35(32,33)13-11-12-24(25,26)27/h14,16-18H,11-13,15,28H2,1-10H3,(H,29,30,31)
InChIKeyIAFSJYBLPZWRRG-UHFFFAOYSA-N
MW558.78 g/mol
LogP5.23
Rot. Bonds13

About 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide

3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide (PubChem CID 162558946) has the molecular formula C24H45F3N2O5SSi and a molecular weight of 558.78 g/mol. Its IUPAC name is 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide.

Molecular Properties

Compound Name3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide
PubChem CID162558946
Molecular FormulaC24H45F3N2O5SSi
Molecular Weight558.78 g/mol
Exact Mass558.28
IUPAC Name3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide
SMILESCC(C)[Si](OCC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C24H45F3N2O5SSi/c1-16(2)36(17(3)4,18(5)6)34-15-22(7,8)19(28)14-20(30)29-21(31)23(9,10)35(32,33)13-11-12-24(25,26)27/h14,16-18H,11-13,15,28H2,1-10H3,(H,29,30,31)
InChIKeyIAFSJYBLPZWRRG-UHFFFAOYSA-N
XLogP5.23
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 87112831
[2-methyl-2-[5-[[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]amino]-1,2-oxazol-3-yl]propyl] 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
CID 59253223
N-[3-(3-hydroxy-2-methylbutan-2-yl)-1,2-oxazol-5-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 45110253
3-amino-4-(2-methoxyethoxy)-4-methyl-N-[2-methyl-2-(4,4,4-trifluorobutylamino)propanoyl]pent-2-enamide
CID 154012176
2,2-dimethyl-3-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 87112801
1-[5-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-3-methyl-3-(4,4,4-trifluorobutylsulfonyl)butan-2-one
CID 58042586
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanamide
CID 116535472
2-(4,4,4-trifluorobutylsulfonyl)propanoic acid
CID 90810878
(7,7,7-trifluoro-2-methylsulfonylheptan-3-yl)hydrazine
CID 105328967
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
N-[5-(4-methoxy-6-methylcyclohexa-2,4-dien-1-yl)-1H-1,2,4-triazol-3-yl]-2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanamide
CID 71231730
[1-[2-methyl-1-tri(propan-2-yl)silyloxypropan-2-yl]sulfonylcyclopropyl]methanol
CID 169146997

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide?
The IUPAC name of 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide (CID 162558946) is 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide.
What is the SMILES notation for 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide?
The canonical SMILES for 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide is CC(C)[Si](OCC(C)(C)C(N)=CC(=O)NC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide?
The InChIKey is IAFSJYBLPZWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F3N2O5SSi/c1-16(2)36(17(3)4,18(5)6)34-15-22(7,8)19(28)14-20(30)29-21(31)23(9,10)35(32,33)13-11-12-24(25,26)27/h14,16-18H,11-13,15,28H2,1-10H3,(H,29,30,31).
What are the key properties of 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide?
3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide has a molecular weight of 558.78 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-dimethyl-N-[2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoyl]-5-tri(propan-2-yl)silyloxypent-2-enamide is sourced from PubChem (CID 162558946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).