3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H26NO7PS — CID 126605388

IUPAC3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOP(=O)(OCC)c1csc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H26NO7PS/c1-6-22-25(21,23-7-2)11-8-12(26-10-11)9-13(14(18)19)17-15(20)24-16(3,4)5/h8,10,13H,6-7,9H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyFKESGBLCXUIRTB-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.16
Rot. Bonds9

About 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 126605388) has the molecular formula C16H26NO7PS and a molecular weight of 407.43 g/mol. Its IUPAC name is 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID126605388
Molecular FormulaC16H26NO7PS
Molecular Weight407.43 g/mol
Exact Mass407.12
IUPAC Name3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCCOP(=O)(OCC)c1csc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C16H26NO7PS/c1-6-22-25(21,23-7-2)11-8-12(26-10-11)9-13(14(18)19)17-15(20)24-16(3,4)5/h8,10,13H,6-7,9H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyFKESGBLCXUIRTB-UHFFFAOYSA-N
XLogP3.16
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-(4-dimethylphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122416909
2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87472149
(2S)-3-(4-dimethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18664120
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,3-thiazol-4-yl)propanoic acid
CID 7020917
(2S)-3-(5-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 142628179
3-(3,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;ethane
CID 142299753
(2S)-4-diethoxyphosphoryl-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 11152504
(2R)-3-(2-amino-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162895473
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
(2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 3008357
methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54474618

Frequently Asked Questions

What is the IUPAC name of 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 126605388) is 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CCOP(=O)(OCC)c1csc(CC(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is FKESGBLCXUIRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO7PS/c1-6-22-25(21,23-7-2)11-8-12(26-10-11)9-13(14(18)19)17-15(20)24-16(3,4)5/h8,10,13H,6-7,9H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 407.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 126605388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).