2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid

C60H56Br6F3N7O20S2 — CID 172934316

IUPAC2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESNC(Cc1ccc(O)c(Br)c1)C(=O)O.O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)C(=O)Cc1ccc(O)c(Br)c1.O=C1OC(C(F)(F)F)N=C1Cc1ccc(O)c(Br)c1
InChIInChI=1S/C22H24Br2N4O6S2.C11H7BrF3NO3.C9H8BrNO4.C9H10BrNO3.C9H7BrO4/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14;12-6-3-5(1-2-8(6)17)4-7-9(18)19-10(16-7)11(13,14)15;10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32);1-3,10,17H,4H2;1-3,12,15H,4H2,(H,13,14);1-3,7,12H,4,11H2,(H,13,14);1-3,11H,4H2,(H,13,14)/b27-17+,28-18+;;11-7+;;
InChIKeyXBFVRNVHFJIMCK-GGBAIXNZSA-N
MW1795.69 g/mol
LogP10.34
Rot. Bonds24

About 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid

2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid (PubChem CID 172934316) has the molecular formula C60H56Br6F3N7O20S2 and a molecular weight of 1795.69 g/mol. Its IUPAC name is 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid
PubChem CID172934316
Molecular FormulaC60H56Br6F3N7O20S2
Molecular Weight1795.69 g/mol
Exact Mass1788.81
IUPAC Name2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid
SMILESNC(Cc1ccc(O)c(Br)c1)C(=O)O.O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)C(=O)Cc1ccc(O)c(Br)c1.O=C1OC(C(F)(F)F)N=C1Cc1ccc(O)c(Br)c1
InChIInChI=1S/C22H24Br2N4O6S2.C11H7BrF3NO3.C9H8BrNO4.C9H10BrNO3.C9H7BrO4/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14;12-6-3-5(1-2-8(6)17)4-7-9(18)19-10(16-7)11(13,14)15;10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32);1-3,10,17H,4H2;1-3,12,15H,4H2,(H,13,14);1-3,7,12H,4,11H2,(H,13,14);1-3,11H,4H2,(H,13,14)/b27-17+,28-18+;;11-7+;;
InChIKeyXBFVRNVHFJIMCK-GGBAIXNZSA-N
XLogP10.34
TPSA471.00 Ų
H-Bond Donors15
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001795.69
LogP ≤ 510.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid 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

(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
CID 10581012
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
CID 10872570
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-(oxan-2-yloxyimino)propanoyl]amino]ethyldisulfanyl]ethyl]-2-(oxan-2-yloxyimino)propanamide
CID 11764341
2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
CID 70694593
(2E)-2-hydroxyimino-N-[2-[2-[[(2E)-2-hydroxyimino-3-phenylpropanoyl]amino]ethyldisulfanyl]ethyl]-3-phenylpropanamide
CID 10917737
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
(2E)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxyimino-N-[2-[(4-hydroxyphenyl)disulfanyl]ethyl]propanamide
CID 10894917

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid?
The IUPAC name of 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid (CID 172934316) is 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid?
The canonical SMILES for 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid is NC(Cc1ccc(O)c(Br)c1)C(=O)O.O=C(NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)/C(Cc1ccc(O)c(Br)c1)=N/O.O=C(O)C(=O)Cc1ccc(O)c(Br)c1.O=C1OC(C(F)(F)F)N=C1Cc1ccc(O)c(Br)c1.
What is the InChIKey of 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid?
The InChIKey is XBFVRNVHFJIMCK-GGBAIXNZSA-N. The full InChI is InChI=1S/C22H24Br2N4O6S2.C11H7BrF3NO3.C9H8BrNO4.C9H10BrNO3.C9H7BrO4/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14;12-6-3-5(1-2-8(6)17)4-7-9(18)19-10(16-7)11(13,14)15;10-6-3-5(1-2-8(6)12)4-7(11-15)9(13)14;10-6-3-5(1-2-8(6)12)4-7(11)9(13)14;10-6-3-5(1-2-7(6)11)4-8(12)9(13)14/h1-4,9-10,29-30,33-34H,5-8,11-12H2,(H,25,31)(H,26,32);1-3,10,17H,4H2;1-3,12,15H,4H2,(H,13,14);1-3,7,12H,4,11H2,(H,13,14);1-3,11H,4H2,(H,13,14)/b27-17+,28-18+;;11-7+;;.
What are the key properties of 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid?
2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid has a molecular weight of 1795.69 g/mol, XLogP of 10.34, 24 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoic acid;(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide;(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoic acid;4-[(3-bromo-4-hydroxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,3-oxazol-5-one;3-(3-bromo-4-hydroxyphenyl)-2-oxopropanoic acid is sourced from PubChem (CID 172934316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).