ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate

C13H15BrClNO4 — CID 135215437

IUPACethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
SMILESCCOC(=O)[C@H](O)C(=O)[C@H](N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO4/c1-2-20-13(19)12(18)11(17)10(16)5-7-3-4-8(14)6-9(7)15/h3-4,6,10,12,18H,2,5,16H2,1H3/t10-,12-/m1/s1
InChIKeyGZLPKUHVZXCYMN-ZYHUDNBSSA-N
MW364.62 g/mol
LogP1.47
Rot. Bonds6

About ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate

ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate (PubChem CID 135215437) has the molecular formula C13H15BrClNO4 and a molecular weight of 364.62 g/mol. Its IUPAC name is ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
PubChem CID135215437
Molecular FormulaC13H15BrClNO4
Molecular Weight364.62 g/mol
Exact Mass362.99
IUPAC Nameethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate
SMILESCCOC(=O)[C@H](O)C(=O)[C@H](N)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C13H15BrClNO4/c1-2-20-13(19)12(18)11(17)10(16)5-7-3-4-8(14)6-9(7)15/h3-4,6,10,12,18H,2,5,16H2,1H3/t10-,12-/m1/s1
InChIKeyGZLPKUHVZXCYMN-ZYHUDNBSSA-N
XLogP1.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.62
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
ethyl (4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxypentanoate
CID 126659777
ethyl 3-(2-chloro-4-methylphenyl)-2-hydroxypropanoate
CID 106866425
1-(4-bromo-2-chlorophenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 116759497
4-amino-1-(4-bromo-2-chlorophenyl)hexan-2-one
CID 116609050
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106
(2S)-2-amino-3-(2-chloro-4-methylphenyl)propanoic acid;hydrochloride
CID 155822679
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl (3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2-fluoropropanoate
CID 171247721
ethyl 2-amino-3-(2-chloro-4-piperidin-1-ylphenyl)propanoate
CID 170885740
2-(4-bromo-2-chlorophenyl)-1-(1-ethoxycyclopentyl)ethanamine
CID 116761557
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate?
The IUPAC name of ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate (CID 135215437) is ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate.
What is the SMILES notation for ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate?
The canonical SMILES for ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate is CCOC(=O)[C@H](O)C(=O)[C@H](N)Cc1ccc(Br)cc1Cl.
What is the InChIKey of ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate?
The InChIKey is GZLPKUHVZXCYMN-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H15BrClNO4/c1-2-20-13(19)12(18)11(17)10(16)5-7-3-4-8(14)6-9(7)15/h3-4,6,10,12,18H,2,5,16H2,1H3/t10-,12-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate?
ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate has a molecular weight of 364.62 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-amino-5-(4-bromo-2-chlorophenyl)-2-hydroxy-3-oxopentanoate is sourced from PubChem (CID 135215437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).