ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate

C18H18BrClN2O4 — CID 71074626

IUPACethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1
InChIInChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyCBWVQVYSPDLPDP-GDBMZVCRSA-N
MW441.71 g/mol
LogP2.76
Rot. Bonds7

About ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate

ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate (PubChem CID 71074626) has the molecular formula C18H18BrClN2O4 and a molecular weight of 441.71 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate
PubChem CID71074626
Molecular FormulaC18H18BrClN2O4
Molecular Weight441.71 g/mol
Exact Mass440.01
IUPAC Nameethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1
InChIInChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1
InChIKeyCBWVQVYSPDLPDP-GDBMZVCRSA-N
XLogP2.76
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoic acid
CID 71075089
3-[[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobutan-2-yl]carbamoyl]-1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 71074469
ethyl (2R,3R)-3-[(3-bromo-4-fluorobenzoyl)amino]-2-hydroxy-4-phenylbutanoate
CID 71073975
ethyl 3-hydroxy-2-(pyridine-2-carbonylamino)propanoate
CID 70817337
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
4-bromo-N-dodecylpyridine-2-carboxamide
CID 132587561
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
N-[1-(2-chlorophenyl)propan-2-yl]-1,3-thiazole-4-carboxamide
CID 55144973
4-[(2-chlorophenyl)methylamino]-N-propylpyridine-2-carboxamide
CID 109201013
ethyl 3-[[(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]-2-hydroxy-4-phenylbutanoate
CID 67095002
(2R,3R)-4-(2-chlorophenyl)-3-[[1-[(2,3-difluoro-4-methoxyphenyl)methyl]pyrazole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 71073925
ethyl (2R)-2-bromo-3-(2,3-dichlorophenyl)propanoate
CID 2313836

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate (CID 71074626) is ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate is CCOC(=O)[C@H](O)[C@@H](Cc1ccccc1Cl)NC(=O)c1cc(Br)ccn1.
What is the InChIKey of ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate?
The InChIKey is CBWVQVYSPDLPDP-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H18BrClN2O4/c1-2-26-18(25)16(23)14(9-11-5-3-4-6-13(11)20)22-17(24)15-10-12(19)7-8-21-15/h3-8,10,14,16,23H,2,9H2,1H3,(H,22,24)/t14-,16-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate?
ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate has a molecular weight of 441.71 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(4-bromopyridine-2-carbonyl)amino]-4-(2-chlorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 71074626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).