2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate

C34H41BrN2O8 — CID 89155196

IUPAC2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H29NO5.C15H12BrNO3/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h8-10,13,20-21H,11H2,1-7H3;1-7H,8,17H2,(H,18,19)
InChIKeyOQHZTSFJANWELT-UHFFFAOYSA-N
MW685.61 g/mol
LogP5.73
Rot. Bonds9

About 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 89155196) has the molecular formula C34H41BrN2O8 and a molecular weight of 685.61 g/mol. Its IUPAC name is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID89155196
Molecular FormulaC34H41BrN2O8
Molecular Weight685.61 g/mol
Exact Mass684.20
IUPAC Name2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
SMILESCNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H29NO5.C15H12BrNO3/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h8-10,13,20-21H,11H2,1-7H3;1-7H,8,17H2,(H,18,19)
InChIKeyOQHZTSFJANWELT-UHFFFAOYSA-N
XLogP5.73
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
[2-(2,2-dichloroacetyl)oxy-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dichloroacetate
CID 134501095
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 163203538
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
[4-[1-hydroxy-2-(methylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 13080818
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
CID 169224678
CID 53396336
CID 53396336
2-[2-(carboxymethoxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]acetic acid
CID 70059281
2-[2-(4-bromobenzoyl)-4,5-dimethoxyphenyl]acetic acid
CID 10833560
(1S)-1-(4-bromophenyl)-2-(methylamino)ethanol
CID 39247728

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate (CID 89155196) is 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate is CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is OQHZTSFJANWELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5.C15H12BrNO3/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6;16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h8-10,13,20-21H,11H2,1-7H3;1-7H,8,17H2,(H,18,19).
What are the key properties of 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate?
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 685.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 89155196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).