(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

C17H25NO4Si — CID 139263768

IUPAC(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/[Si](C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4Si/c1-17(2,3)22-16(21)18-14(15(19)20)11-12-23(4,5)13-9-7-6-8-10-13/h6-12,14H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t14-/m1/s1
InChIKeyVEYWARPMTVOCCL-GCZGRYASSA-N
MW335.48 g/mol
LogP2.68
Rot. Bonds5

About (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid

(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (PubChem CID 139263768) has the molecular formula C17H25NO4Si and a molecular weight of 335.48 g/mol. Its IUPAC name is (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.

Molecular Properties

Compound Name(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
PubChem CID139263768
Molecular FormulaC17H25NO4Si
Molecular Weight335.48 g/mol
Exact Mass335.16
IUPAC Name(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/[Si](C)(C)c1ccccc1)C(=O)O
InChIInChI=1S/C17H25NO4Si/c1-17(2,3)22-16(21)18-14(15(19)20)11-12-23(4,5)13-9-7-6-8-10-13/h6-12,14H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t14-/m1/s1
InChIKeyVEYWARPMTVOCCL-GCZGRYASSA-N
XLogP2.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
CID 144508954
tert-butyl N-[(2R)-6-[hydroxy(diphenyl)silyl]-1-iodo-6-methylheptan-2-yl]carbamate
CID 67477292
tert-butyl N-[(1R)-3-hydroxy-1-[methyl(diphenyl)silyl]propyl]carbamate
CID 46221200
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
ethyl (2R,3R)-2-[dimethyl(phenyl)silyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10550433
tert-butyl N-[1-[methyl(diphenyl)silyl]pentyl]carbamate
CID 12045291
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The IUPAC name of (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid (CID 139263768) is (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid.
What is the SMILES notation for (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The canonical SMILES for (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is CC(C)(C)OC(=O)N[C@H](/C=C/[Si](C)(C)c1ccccc1)C(=O)O.
What is the InChIKey of (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
The InChIKey is VEYWARPMTVOCCL-GCZGRYASSA-N. The full InChI is InChI=1S/C17H25NO4Si/c1-17(2,3)22-16(21)18-14(15(19)20)11-12-23(4,5)13-9-7-6-8-10-13/h6-12,14H,1-5H3,(H,18,21)(H,19,20)/b12-11+/t14-/m1/s1.
What are the key properties of (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid?
(E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid has a molecular weight of 335.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid is sourced from PubChem (CID 139263768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).