(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one

C11H14BrNO5 — CID 90194120

IUPAC(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(OC(O)(O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO5/c1-6(14)9(13)5-7-2-3-10(8(12)4-7)18-11(15,16)17/h2-4,9,15-17H,5,13H2,1H3/t9-/m0/s1
InChIKeyRVXIQBZLEJNMAU-VIFPVBQESA-N
MW320.14 g/mol
LogP-0.13
Rot. Bonds5

About (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one

(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one (PubChem CID 90194120) has the molecular formula C11H14BrNO5 and a molecular weight of 320.14 g/mol. Its IUPAC name is (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
PubChem CID90194120
Molecular FormulaC11H14BrNO5
Molecular Weight320.14 g/mol
Exact Mass319.01
IUPAC Name(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccc(OC(O)(O)O)c(Br)c1
InChIInChI=1S/C11H14BrNO5/c1-6(14)9(13)5-7-2-3-10(8(12)4-7)18-11(15,16)17/h2-4,9,15-17H,5,13H2,1H3/t9-/m0/s1
InChIKeyRVXIQBZLEJNMAU-VIFPVBQESA-N
XLogP-0.13
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[3-bromo-4-(trifluoromethoxy)phenyl]butan-2-one
CID 107336752
2-amino-3-(3-bromo-4-methoxyphenyl)-N-methylpropanehydrazide
CID 116849075
2-amino-3-(3-bromo-4-pentan-3-ylphenyl)propanoic acid
CID 117499853
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
2-bromo-1-[3-bromo-4-(trifluoromethoxy)phenyl]hexan-3-one
CID 107336755
2-[4-(2-aminobutyl)-2-bromophenoxy]butanoic acid
CID 64662793
2-[4-(2-aminopropyl)-2-bromophenoxy]propanoic acid
CID 63051846
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
tert-butyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68770438
(2S)-2-amino-3-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 175817346
(3S)-3-amino-4-(4-hydroxy-3-propan-2-yloxyphenyl)butan-2-one
CID 167659155

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one?
The IUPAC name of (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one (CID 90194120) is (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one?
The canonical SMILES for (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one is CC(=O)[C@@H](N)Cc1ccc(OC(O)(O)O)c(Br)c1.
What is the InChIKey of (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one?
The InChIKey is RVXIQBZLEJNMAU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14BrNO5/c1-6(14)9(13)5-7-2-3-10(8(12)4-7)18-11(15,16)17/h2-4,9,15-17H,5,13H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one?
(3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one has a molecular weight of 320.14 g/mol, XLogP of -0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[3-bromo-4-(trihydroxymethoxy)phenyl]butan-2-one is sourced from PubChem (CID 90194120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).