(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid

C10H19NO5Si — CID 174032211

IUPAC(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid
SMILESCO[Si](C)(CCCNC(=O)/C=C/C(=O)O)OC
InChIInChI=1S/C10H19NO5Si/c1-15-17(3,16-2)8-4-7-11-9(12)5-6-10(13)14/h5-6H,4,7-8H2,1-3H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyCVOPHZFPUVSJKC-AATRIKPKSA-N
MW261.35 g/mol
LogP0.50
Rot. Bonds8

About (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid

(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid (PubChem CID 174032211) has the molecular formula C10H19NO5Si and a molecular weight of 261.35 g/mol. Its IUPAC name is (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid
PubChem CID174032211
Molecular FormulaC10H19NO5Si
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid
SMILESCO[Si](C)(CCCNC(=O)/C=C/C(=O)O)OC
InChIInChI=1S/C10H19NO5Si/c1-15-17(3,16-2)8-4-7-11-9(12)5-6-10(13)14/h5-6H,4,7-8H2,1-3H3,(H,11,12)(H,13,14)/b6-5+
InChIKeyCVOPHZFPUVSJKC-AATRIKPKSA-N
XLogP0.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-[[(E)-3-carboxyprop-2-enoyl]amino]propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobut-2-enoic acid
CID 20725140
N-[3-[dimethoxy(methyl)silyl]propyl]prop-2-enamide
CID 23152140
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(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
methyl (E)-4-[3-[diethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoate
CID 59083277
(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
[3-[dimethoxy(methyl)silyl]propylamino] prop-2-enoate
CID 59383622

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid (CID 174032211) is (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid is CO[Si](C)(CCCNC(=O)/C=C/C(=O)O)OC.
What is the InChIKey of (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid?
The InChIKey is CVOPHZFPUVSJKC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H19NO5Si/c1-15-17(3,16-2)8-4-7-11-9(12)5-6-10(13)14/h5-6H,4,7-8H2,1-3H3,(H,11,12)(H,13,14)/b6-5+.
What are the key properties of (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid?
(E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid has a molecular weight of 261.35 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[dimethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 174032211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).