methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H25NO7S — CID 101182601

IUPACmethyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COS(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C17H25NO7S/c1-12-7-9-13(10-8-12)26(21)24-11-17(23-6,14(19)22-5)18-15(20)25-16(2,3)4/h7-10H,11H2,1-6H3,(H,18,20)
InChIKeyXYZJISJFBXKURS-UHFFFAOYSA-N
MW387.45 g/mol
LogP2.07
Rot. Bonds7

About methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 101182601) has the molecular formula C17H25NO7S and a molecular weight of 387.45 g/mol. Its IUPAC name is methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID101182601
Molecular FormulaC17H25NO7S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(COS(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)OC
InChIInChI=1S/C17H25NO7S/c1-12-7-9-13(10-8-12)26(21)24-11-17(23-6,14(19)22-5)18-15(20)25-16(2,3)4/h7-10H,11H2,1-6H3,(H,18,20)
InChIKeyXYZJISJFBXKURS-UHFFFAOYSA-N
XLogP2.07
TPSA100.16 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl 4-methylbenzenesulfinate
CID 171107666
methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate
CID 11145446
tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
CID 11303314
2-hydroxyethyl 4-methylbenzenesulfinate
CID 122485647
[2-(4-methylanilino)-2-oxoethyl] (R)-4-methylbenzenesulfinate
CID 11860423
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
[(2-methylpropan-2-yl)oxycarbonylamino] 4-methylbenzoate
CID 88874518
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915
tert-butyl N-(4-methylphenoxy)carbamate
CID 10104993
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
[2-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 2,2-dimethylpropanoate
CID 165141631
tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate
CID 156530813

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 101182601) is methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COS(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)OC.
What is the InChIKey of methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is XYZJISJFBXKURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7S/c1-12-7-9-13(10-8-12)26(21)24-11-17(23-6,14(19)22-5)18-15(20)25-16(2,3)4/h7-10H,11H2,1-6H3,(H,18,20).
What are the key properties of methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 387.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 101182601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).