methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H30NO8P — CID 54474618

IUPACmethyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOP(=O)(OCC)c1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc1O
InChIInChI=1S/C19H30NO8P/c1-7-26-29(24,27-8-2)16-12-13(9-10-15(16)21)11-14(17(22)25-6)20-18(23)28-19(3,4)5/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyXKRCHJFLBFYIFY-AWEZNQCLSA-N
MW431.42 g/mol
LogP2.89
Rot. Bonds9

About methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 54474618) has the molecular formula C19H30NO8P and a molecular weight of 431.42 g/mol. Its IUPAC name is methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID54474618
Molecular FormulaC19H30NO8P
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Namemethyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOP(=O)(OCC)c1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc1O
InChIInChI=1S/C19H30NO8P/c1-7-26-29(24,27-8-2)16-12-13(9-10-15(16)21)11-14(17(22)25-6)20-18(23)28-19(3,4)5/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,20,23)/t14-/m0/s1
InChIKeyXKRCHJFLBFYIFY-AWEZNQCLSA-N
XLogP2.89
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-[3-(3,4-dihydroxyphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139908930
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-hydroxy-3-iodophenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 135347745
ethyl 3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571770
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166462068
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 54474618) is methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOP(=O)(OCC)c1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)ccc1O.
What is the InChIKey of methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XKRCHJFLBFYIFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30NO8P/c1-7-26-29(24,27-8-2)16-12-13(9-10-15(16)21)11-14(17(22)25-6)20-18(23)28-19(3,4)5/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,20,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 431.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 54474618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).