ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid

C32H40Br2N8O11 — CID 159357137

IUPACethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1.O=C(O)c1cn(O)nn1
InChIInChI=1S/C16H19BrN4O5.C13H18BrNO3.C3H3N3O3/c1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9;7-3(8)2-1-6(9)5-4-2/h3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);3-6,11-12,16H,2,7-8,15H2,1H3;1,9H,(H,7,8)/t12-,14-;11-,12-;/m11./s1
InChIKeyLIBKEHOHBBXDOA-NKVVTUGSSA-N
MW872.52 g/mol
LogP1.78
Rot. Bonds15

About ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid

ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid (PubChem CID 159357137) has the molecular formula C32H40Br2N8O11 and a molecular weight of 872.52 g/mol. Its IUPAC name is ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid
PubChem CID159357137
Molecular FormulaC32H40Br2N8O11
Molecular Weight872.52 g/mol
Exact Mass870.12
IUPAC Nameethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid
SMILESCCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1.O=C(O)c1cn(O)nn1
InChIInChI=1S/C16H19BrN4O5.C13H18BrNO3.C3H3N3O3/c1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9;7-3(8)2-1-6(9)5-4-2/h3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);3-6,11-12,16H,2,7-8,15H2,1H3;1,9H,(H,7,8)/t12-,14-;11-,12-;/m11./s1
InChIKeyLIBKEHOHBBXDOA-NKVVTUGSSA-N
XLogP1.78
TPSA287.36 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.52
LogP ≤ 51.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic 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

ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
2-(3-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 160995634
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
propan-2-yl 5-[4-(2,5-dichlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 67976001
ethyl (2R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67973752
ethyl (2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoate
CID 67969971
3-[[5-butoxy-4-hydroxy-5-oxo-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 67969816
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-2-ethoxypyrimidine-4-carboxylic acid;ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 159790668
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid?
The IUPAC name of ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid (CID 159357137) is ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid.
What is the SMILES notation for ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid?
The canonical SMILES for ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid is CCOC(=O)[C@H](O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cn(O)nn1.CCOC(=O)[C@H](O)C[C@H](N)Cc1ccc(Br)cc1.O=C(O)c1cn(O)nn1.
What is the InChIKey of ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid?
The InChIKey is LIBKEHOHBBXDOA-NKVVTUGSSA-N. The full InChI is InChI=1S/C16H19BrN4O5.C13H18BrNO3.C3H3N3O3/c1-2-26-16(24)14(22)8-12(7-10-3-5-11(17)6-4-10)18-15(23)13-9-21(25)20-19-13;1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9;7-3(8)2-1-6(9)5-4-2/h3-6,9,12,14,22,25H,2,7-8H2,1H3,(H,18,23);3-6,11-12,16H,2,7-8,15H2,1H3;1,9H,(H,7,8)/t12-,14-;11-,12-;/m11./s1.
What are the key properties of ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid?
ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid has a molecular weight of 872.52 g/mol, XLogP of 1.78, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate;ethyl (2R,4R)-5-(4-bromophenyl)-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate;1-hydroxytriazole-4-carboxylic acid is sourced from PubChem (CID 159357137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).