2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C17H26NO7P — CID 87472149

IUPAC2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOP(=O)(OCC)c1cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H26NO7P/c1-6-23-26(22,24-7-2)13-10-8-9-12(11-13)14(15(19)20)18-16(21)25-17(3,4)5/h8-11,14H,6-7H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyTVRPOZPHGFQAFI-UHFFFAOYSA-N
MW387.37 g/mol
LogP3.23
Rot. Bonds8

About 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 87472149) has the molecular formula C17H26NO7P and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID87472149
Molecular FormulaC17H26NO7P
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCCOP(=O)(OCC)c1cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C17H26NO7P/c1-6-23-26(22,24-7-2)13-10-8-9-12(11-13)14(15(19)20)18-16(21)25-17(3,4)5/h8-11,14H,6-7H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyTVRPOZPHGFQAFI-UHFFFAOYSA-N
XLogP3.23
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 87455837
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
3-(4-diethoxyphosphorylthiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 126605388
ethyl 4-[2-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-1-carboxylate
CID 87455469
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
tert-butyl N-[(1S)-1-diethoxyphosphoryl-2-phenylethyl]carbamate
CID 10570312
(2S)-2-(3-chloro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 90178572
2-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22753538
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854

Frequently Asked Questions

What is the IUPAC name of 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 87472149) is 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CCOP(=O)(OCC)c1cccc(C(NC(=O)OC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is TVRPOZPHGFQAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO7P/c1-6-23-26(22,24-7-2)13-10-8-9-12(11-13)14(15(19)20)18-16(21)25-17(3,4)5/h8-11,14H,6-7H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 387.37 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 87472149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).