4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid

C18H36N2O7Si2 — CID 170942066

IUPAC4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
SMILESC[Si](C)(CCCNC(=O)CCC(=O)O)O[Si](C)(C)CCCNC(=O)CCC(=O)O
InChIInChI=1S/C18H36N2O7Si2/c1-28(2,13-5-11-19-15(21)7-9-17(23)24)27-29(3,4)14-6-12-20-16(22)8-10-18(25)26/h5-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyJPKFXVBTEHGGEC-UHFFFAOYSA-N
MW448.67 g/mol
LogP2.16
Rot. Bonds16

About 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid

4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid (PubChem CID 170942066) has the molecular formula C18H36N2O7Si2 and a molecular weight of 448.67 g/mol. Its IUPAC name is 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
PubChem CID170942066
Molecular FormulaC18H36N2O7Si2
Molecular Weight448.67 g/mol
Exact Mass448.21
IUPAC Name4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
SMILESC[Si](C)(CCCNC(=O)CCC(=O)O)O[Si](C)(C)CCCNC(=O)CCC(=O)O
InChIInChI=1S/C18H36N2O7Si2/c1-28(2,13-5-11-19-15(21)7-9-17(23)24)27-29(3,4)14-6-12-20-16(22)8-10-18(25)26/h5-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)
InChIKeyJPKFXVBTEHGGEC-UHFFFAOYSA-N
XLogP2.16
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.67
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-methyl-trimethylsilyloxysilyl]propylamino]-4-oxobutanoic acid
CID 59172342
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
4-[5-(methylamino)pentylamino]-4-oxobutanoic acid;yttrium
CID 59926153
methyl 2-[3-[[3-[(2-methoxy-2-oxoacetyl)amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-2-oxoacetate
CID 175696779
3-[[4-(carbamoylamino)butyl-dimethylsilyl]oxy-dimethylsilyl]propylurea
CID 59079127
4-[[[[[3-carboxypropyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]butanoic acid
CID 102394248
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
4-(6-hydroxyhexylamino)-4-oxobutanoic acid
CID 82675255
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
N-[3-[[[3-acetamidopropyl(dimethyl)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl]acetamide
CID 153418128
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid (CID 170942066) is 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid is C[Si](C)(CCCNC(=O)CCC(=O)O)O[Si](C)(C)CCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid?
The InChIKey is JPKFXVBTEHGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O7Si2/c1-28(2,13-5-11-19-15(21)7-9-17(23)24)27-29(3,4)14-6-12-20-16(22)8-10-18(25)26/h5-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26).
What are the key properties of 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid?
4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid has a molecular weight of 448.67 g/mol, XLogP of 2.16, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 170942066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).