(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid

C18H32N2O7Si2 — CID 20725140

IUPAC(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid
SMILESC[Si](C)(CCCNC(=O)/C=C/C(=O)O)O[Si](C)(C)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H32N2O7Si2/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/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7+,10-8+
InChIKeyYQOHKDOCWLCBGM-FIFLTTCUSA-N
MW444.63 g/mol
LogP1.71
Rot. Bonds14

About (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid

(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid (PubChem CID 20725140) has the molecular formula C18H32N2O7Si2 and a molecular weight of 444.63 g/mol. Its IUPAC name is (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid
PubChem CID20725140
Molecular FormulaC18H32N2O7Si2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid
SMILESC[Si](C)(CCCNC(=O)/C=C/C(=O)O)O[Si](C)(C)CCCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C18H32N2O7Si2/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/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7+,10-8+
InChIKeyYQOHKDOCWLCBGM-FIFLTTCUSA-N
XLogP1.71
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 51.71
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid
CID 174032211
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
N-[3-[[dimethyl-[3-(3-phenylprop-2-enoylamino)propyl]silyl]oxy-dimethylsilyl]propyl]-3-phenylprop-2-enamide
CID 76676980
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
(E)-4-oxo-4-(2-propan-2-yloxyethylamino)but-2-enoic acid
CID 104759078
4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
CID 170942066
methyl 2-[3-[[3-[(2-methoxy-2-oxoacetyl)amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-2-oxoacetate
CID 175696779

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid (CID 20725140) is (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid is C[Si](C)(CCCNC(=O)/C=C/C(=O)O)O[Si](C)(C)CCCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid?
The InChIKey is YQOHKDOCWLCBGM-FIFLTTCUSA-N. The full InChI is InChI=1S/C18H32N2O7Si2/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/h7-10H,5-6,11-14H2,1-4H3,(H,19,21)(H,20,22)(H,23,24)(H,25,26)/b9-7+,10-8+.
What are the key properties of (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid?
(E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid has a molecular weight of 444.63 g/mol, XLogP of 1.71, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 20725140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).