2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate

C29H43N2O5PSSi — CID 86739557

IUPAC2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate
SMILESCCOP(=O)(CCCCc1ccccc1)NC1CS[C@H](c2ccccc2)N(CC(=O)OCC[Si](C)(C)C)C1=O
InChIInChI=1S/C29H43N2O5PSSi/c1-5-36-37(34,20-13-12-16-24-14-8-6-9-15-24)30-26-23-38-29(25-17-10-7-11-18-25)31(28(26)33)22-27(32)35-19-21-39(2,3)4/h6-11,14-15,17-18,26,29H,5,12-13,16,19-23H2,1-4H3,(H,30,34)/t26?,29-,37?/m1/s1
InChIKeyPHXVUPBSTVIKEU-FHIIWLJPSA-N
MW590.80 g/mol
LogP6.35
Rot. Bonds15

About 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate

2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate (PubChem CID 86739557) has the molecular formula C29H43N2O5PSSi and a molecular weight of 590.80 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate
PubChem CID86739557
Molecular FormulaC29H43N2O5PSSi
Molecular Weight590.80 g/mol
Exact Mass590.24
IUPAC Name2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate
SMILESCCOP(=O)(CCCCc1ccccc1)NC1CS[C@H](c2ccccc2)N(CC(=O)OCC[Si](C)(C)C)C1=O
InChIInChI=1S/C29H43N2O5PSSi/c1-5-36-37(34,20-13-12-16-24-14-8-6-9-15-24)30-26-23-38-29(25-17-10-7-11-18-25)31(28(26)33)22-27(32)35-19-21-39(2,3)4/h6-11,14-15,17-18,26,29H,5,12-13,16,19-23H2,1-4H3,(H,30,34)/t26?,29-,37?/m1/s1
InChIKeyPHXVUPBSTVIKEU-FHIIWLJPSA-N
XLogP6.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-2-oxoazepan-1-yl]acetic acid
CID 54288376
benzyl (4S,7S)-6-oxo-7-[[4-phenylbutyl(phenylmethoxy)phosphoryl]amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 22838114
methyl (2S)-1-[2-[ethoxy(4-phenylbutyl)phosphoryl]acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 131712757
methyl 3-[[(2S)-2-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-3-methylbutanoyl]amino]propanoate
CID 22859648
2-[(3S)-3-[[(2-benzamido-3-phenylpropyl)-ethoxyphosphoryl]amino]-2-oxopiperidin-1-yl]acetic acid
CID 54497698
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 67868960
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
CID 118235232
ethyl (2S)-2-diethoxyphosphoryl-2-(3-phenylpropoxy)acetate
CID 91246186
methyl 2-diethoxyphosphoryl-2-[2-oxo-3-(2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl)azetidin-1-yl]acetate
CID 88632622
2-trimethylsilylethyl 2-diphenoxyphosphorylacetate
CID 11257863
N-(2-methoxyethyl)-4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzamide
CID 3149481
3-phenylpropyl 2-bis(2,4,6-trimethylbenzoyl)phosphorylacetate
CID 140521280

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate?
The IUPAC name of 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate (CID 86739557) is 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate?
The canonical SMILES for 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate is CCOP(=O)(CCCCc1ccccc1)NC1CS[C@H](c2ccccc2)N(CC(=O)OCC[Si](C)(C)C)C1=O.
What is the InChIKey of 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate?
The InChIKey is PHXVUPBSTVIKEU-FHIIWLJPSA-N. The full InChI is InChI=1S/C29H43N2O5PSSi/c1-5-36-37(34,20-13-12-16-24-14-8-6-9-15-24)30-26-23-38-29(25-17-10-7-11-18-25)31(28(26)33)22-27(32)35-19-21-39(2,3)4/h6-11,14-15,17-18,26,29H,5,12-13,16,19-23H2,1-4H3,(H,30,34)/t26?,29-,37?/m1/s1.
What are the key properties of 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate?
2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate has a molecular weight of 590.80 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[(2R)-5-[[ethoxy(4-phenylbutyl)phosphoryl]amino]-4-oxo-2-phenyl-1,3-thiazinan-3-yl]acetate is sourced from PubChem (CID 86739557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).