methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate

C36H44BrNO9 — CID 159161035

IUPACmethyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)cc1.COC(=O)[C@H](OC(C)=O)[C@@H](Br)c1ccc(C)cc1.COC(=O)[C@H](OC)[C@@H](N)c1ccc(C)cc1
InChIInChI=1S/C13H15BrO4.C12H17NO3.C11H12O2/c1-8-4-6-10(7-5-8)11(14)12(13(16)17-3)18-9(2)15;1-8-4-6-9(7-5-8)10(13)11(15-2)12(14)16-3;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-7,11-12H,1-3H3;4-7,10-11H,13H2,1-3H3;3-8H,1-2H3/b;;8-7+/t11-,12+;10-,11+;/m00./s1
InChIKeyKKMHLALTMNNESL-PVIHFLSJSA-N
MW714.65 g/mol
LogP5.90
Rot. Bonds10

About methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate

methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 159161035) has the molecular formula C36H44BrNO9 and a molecular weight of 714.65 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID159161035
Molecular FormulaC36H44BrNO9
Molecular Weight714.65 g/mol
Exact Mass713.22
IUPAC Namemethyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C)cc1.COC(=O)[C@H](OC(C)=O)[C@@H](Br)c1ccc(C)cc1.COC(=O)[C@H](OC)[C@@H](N)c1ccc(C)cc1
InChIInChI=1S/C13H15BrO4.C12H17NO3.C11H12O2/c1-8-4-6-10(7-5-8)11(14)12(13(16)17-3)18-9(2)15;1-8-4-6-9(7-5-8)10(13)11(15-2)12(14)16-3;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-7,11-12H,1-3H3;4-7,10-11H,13H2,1-3H3;3-8H,1-2H3/b;;8-7+/t11-,12+;10-,11+;/m00./s1
InChIKeyKKMHLALTMNNESL-PVIHFLSJSA-N
XLogP5.90
TPSA140.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate with MolForge

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Related Compounds

methyl (2R,3S)-2-acetyloxy-3-amino-3-phenylpropanoate
CID 66701707
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
(E)-3-(4-bromophenyl)prop-2-enoic acid;methyl (E)-3-(4-bromophenyl)prop-2-enoate
CID 164965179
methyl 2-acetyloxy-2-[4-[(1E)-3-hydroxybuta-1,3-dienyl]phenyl]acetate;propane
CID 142095113
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
methyl (E)-3-[4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methylamino]phenyl]prop-2-enoate
CID 102327819
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 4108023
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate (CID 159161035) is methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(C)cc1.COC(=O)[C@H](OC(C)=O)[C@@H](Br)c1ccc(C)cc1.COC(=O)[C@H](OC)[C@@H](N)c1ccc(C)cc1.
What is the InChIKey of methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is KKMHLALTMNNESL-PVIHFLSJSA-N. The full InChI is InChI=1S/C13H15BrO4.C12H17NO3.C11H12O2/c1-8-4-6-10(7-5-8)11(14)12(13(16)17-3)18-9(2)15;1-8-4-6-9(7-5-8)10(13)11(15-2)12(14)16-3;1-9-3-5-10(6-4-9)7-8-11(12)13-2/h4-7,11-12H,1-3H3;4-7,10-11H,13H2,1-3H3;3-8H,1-2H3/b;;8-7+/t11-,12+;10-,11+;/m00./s1.
What are the key properties of methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate?
methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 714.65 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetyloxy-3-bromo-3-(4-methylphenyl)propanoate;methyl (2R,3S)-3-amino-2-methoxy-3-(4-methylphenyl)propanoate;methyl (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 159161035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).