ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate

C13H18BrNO3 — CID 126659714

IUPACethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12?/m1/s1
InChIKeyPOWBJMDUYFKTRJ-JHJMLUEUSA-N
MW316.20 g/mol
LogP1.63
Rot. Bonds6

About ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate

ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate (PubChem CID 126659714) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
PubChem CID126659714
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Nameethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12?/m1/s1
InChIKeyPOWBJMDUYFKTRJ-JHJMLUEUSA-N
XLogP1.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
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
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
[2-amino-3-(4-bromophenyl)propyl] propanoate
CID 151801688
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
(2S)-1-(4-bromophenyl)pentan-2-amine
CID 104932340
ethyl (2R,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate
CID 11722991
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl (2S,4R)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
CID 127255946

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate?
The IUPAC name of ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate (CID 126659714) is ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate.
What is the SMILES notation for ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate?
The canonical SMILES for ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate is CCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate?
The InChIKey is POWBJMDUYFKTRJ-JHJMLUEUSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-2-18-13(17)12(16)8-11(15)7-9-3-5-10(14)6-4-9/h3-6,11-12,16H,2,7-8,15H2,1H3/t11-,12?/m1/s1.
What are the key properties of ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate?
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate has a molecular weight of 316.20 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate is sourced from PubChem (CID 126659714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).