ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

C17H25NO7S — CID 87297630

IUPACethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO7S/c1-6-23-15(19)11-14(18-16(20)24-17(2,3)4)12-7-9-13(10-8-12)25-26(5,21)22/h7-10,14H,6,11H2,1-5H3,(H,18,20)
InChIKeyCKWGNPRWMKSKED-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.54
Rot. Bonds7

About ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate

ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (PubChem CID 87297630) has the molecular formula C17H25NO7S and a molecular weight of 387.45 g/mol. Its IUPAC name is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
PubChem CID87297630
Molecular FormulaC17H25NO7S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Nameethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C17H25NO7S/c1-6-23-15(19)11-14(18-16(20)24-17(2,3)4)12-7-9-13(10-8-12)25-26(5,21)22/h7-10,14H,6,11H2,1-5H3,(H,18,20)
InChIKeyCKWGNPRWMKSKED-UHFFFAOYSA-N
XLogP2.54
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86587223
ethyl 3-(4-aminophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18614834
1-O-tert-butyl 5-O-ethyl 2-amino-3-(4-methylsulfonyloxyphenyl)pentanedioate
CID 87298200
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546
ethyl 2-[2-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]acetate
CID 123923454
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 121415297
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate (CID 87297630) is ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
The InChIKey is CKWGNPRWMKSKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7S/c1-6-23-15(19)11-14(18-16(20)24-17(2,3)4)12-7-9-13(10-8-12)25-26(5,21)22/h7-10,14H,6,11H2,1-5H3,(H,18,20).
What are the key properties of ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate?
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate has a molecular weight of 387.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate is sourced from PubChem (CID 87297630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).