methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H31NO11Pb — CID 16687830

IUPACmethyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c([Pb](OC(C)=O)(OC(C)=O)OC(C)=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22NO5.3C2H4O2.Pb/c1-16(2,3)22-15(19)17-13(14(18)21-5)10-11-6-8-12(20-4)9-7-11;3*1-2(3)4;/h6-8,13H,10H2,1-5H3,(H,17,19);3*1H3,(H,3,4);/q;;;;+3/p-3/t13-;;;;/m0..../s1
InChIKeyZYWIUZUDOHAXLR-AHJYMZSGSA-K
MW692.69 g/mol
LogP1.14
Rot. Bonds9

About methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 16687830) has the molecular formula C22H31NO11Pb and a molecular weight of 692.69 g/mol. Its IUPAC name is methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID16687830
Molecular FormulaC22H31NO11Pb
Molecular Weight692.69 g/mol
Exact Mass693.17
IUPAC Namemethyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC)c([Pb](OC(C)=O)(OC(C)=O)OC(C)=O)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22NO5.3C2H4O2.Pb/c1-16(2,3)22-15(19)17-13(14(18)21-5)10-11-6-8-12(20-4)9-7-11;3*1-2(3)4;/h6-8,13H,10H2,1-5H3,(H,17,19);3*1H3,(H,3,4);/q;;;;+3/p-3/t13-;;;;/m0..../s1
InChIKeyZYWIUZUDOHAXLR-AHJYMZSGSA-K
XLogP1.14
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.69
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl (2S)-3-[3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10342355
methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15296560
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
methyl (2R)-3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 97359092
methyl 3-(4-acetylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11438624
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl 3-[4-(2,3-dioxobutyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123519717
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
[4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-pentanoyloxyphenyl] pentanoate
CID 58139666

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 16687830) is methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC)c([Pb](OC(C)=O)(OC(C)=O)OC(C)=O)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZYWIUZUDOHAXLR-AHJYMZSGSA-K. The full InChI is InChI=1S/C16H22NO5.3C2H4O2.Pb/c1-16(2,3)22-15(19)17-13(14(18)21-5)10-11-6-8-12(20-4)9-7-11;3*1-2(3)4;/h6-8,13H,10H2,1-5H3,(H,17,19);3*1H3,(H,3,4);/q;;;;+3/p-3/t13-;;;;/m0..../s1.
What are the key properties of methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 692.69 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-methoxy-3-triacetyloxyplumbylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 16687830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).