ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate

C13H17BrClNO3 — CID 126659777

IUPACethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO3/c1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15/h3-4,6,10,12,17H,2,5,7,16H2,1H3/t10-,12?/m1/s1
InChIKeyPGMNCBYFDMJAAJ-RWANSRKNSA-N
MW350.64 g/mol
LogP2.29
Rot. Bonds6

About ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate

ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate (PubChem CID 126659777) has the molecular formula C13H17BrClNO3 and a molecular weight of 350.64 g/mol. Its IUPAC name is ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
PubChem CID126659777
Molecular FormulaC13H17BrClNO3
Molecular Weight350.64 g/mol
Exact Mass349.01
IUPAC Nameethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO3/c1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15/h3-4,6,10,12,17H,2,5,7,16H2,1H3/t10-,12?/m1/s1
InChIKeyPGMNCBYFDMJAAJ-RWANSRKNSA-N
XLogP2.29
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
CID 135215437
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
ethyl (4R)-4-amino-5-(4-bromophenyl)-2-hydroxypentanoate
CID 126659714
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
(2R,4R)-5-(2-chloro-4-phenylphenyl)-2-hydroxy-4-(oxaloamino)pentanoic acid;ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate;phenylboronic acid
CID 158220716
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
1-(4-bromo-2-chlorophenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 116759497
1-(2-amino-5-bromophenyl)-2-(2-chloro-4-methylphenyl)ethanol
CID 106867541
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
1-(4-bromo-2-chlorophenyl)-3,5-dimethylhexan-2-ol
CID 114200534
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate?
The IUPAC name of ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate (CID 126659777) is ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate.
What is the SMILES notation for ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate?
The canonical SMILES for ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate is CCOC(=O)C(O)C[C@H](N)Cc1ccc(Br)cc1Cl.
What is the InChIKey of ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate?
The InChIKey is PGMNCBYFDMJAAJ-RWANSRKNSA-N. The full InChI is InChI=1S/C13H17BrClNO3/c1-2-19-13(18)12(17)7-10(16)5-8-3-4-9(14)6-11(8)15/h3-4,6,10,12,17H,2,5,7,16H2,1H3/t10-,12?/m1/s1.
What are the key properties of ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate?
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate has a molecular weight of 350.64 g/mol, XLogP of 2.29, 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-bromo-2-chlorophenyl)-2-hydroxypentanoate is sourced from PubChem (CID 126659777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).