(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid

C28H40BBr2NO7 — CID 161208492

IUPAC(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid
SMILESCB(O)C[C@H](Cc1ccc(Br)cc1)C[C@@](C)(CO)C(=O)O.C[C@@](CO)(C[C@H](N)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BBrO4.C13H18BrNO3/c1-15(10-18,14(19)20)8-12(9-16(2)21)7-11-3-5-13(17)6-4-11;1-13(8-16,12(17)18)7-11(15)6-9-2-4-10(14)5-3-9/h3-6,12,18,21H,7-10H2,1-2H3,(H,19,20);2-5,11,16H,6-8,15H2,1H3,(H,17,18)/t12-,15+;11-,13+/m11/s1
InChIKeyUVXPEYAZUKHPOO-JTJMOKCPSA-N
MW673.25 g/mol
LogP4.49
Rot. Bonds14

About (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid

(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid (PubChem CID 161208492) has the molecular formula C28H40BBr2NO7 and a molecular weight of 673.25 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid
PubChem CID161208492
Molecular FormulaC28H40BBr2NO7
Molecular Weight673.25 g/mol
Exact Mass671.13
IUPAC Name(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid
SMILESCB(O)C[C@H](Cc1ccc(Br)cc1)C[C@@](C)(CO)C(=O)O.C[C@@](CO)(C[C@H](N)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H22BBrO4.C13H18BrNO3/c1-15(10-18,14(19)20)8-12(9-16(2)21)7-11-3-5-13(17)6-4-11;1-13(8-16,12(17)18)7-11(15)6-9-2-4-10(14)5-3-9/h3-6,12,18,21H,7-10H2,1-2H3,(H,19,20);2-5,11,16H,6-8,15H2,1H3,(H,17,18)/t12-,15+;11-,13+/m11/s1
InChIKeyUVXPEYAZUKHPOO-JTJMOKCPSA-N
XLogP4.49
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.25
LogP ≤ 54.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid (CID 161208492) is (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid is CB(O)C[C@H](Cc1ccc(Br)cc1)C[C@@](C)(CO)C(=O)O.C[C@@](CO)(C[C@H](N)Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid?
The InChIKey is UVXPEYAZUKHPOO-JTJMOKCPSA-N. The full InChI is InChI=1S/C15H22BBrO4.C13H18BrNO3/c1-15(10-18,14(19)20)8-12(9-16(2)21)7-11-3-5-13(17)6-4-11;1-13(8-16,12(17)18)7-11(15)6-9-2-4-10(14)5-3-9/h3-6,12,18,21H,7-10H2,1-2H3,(H,19,20);2-5,11,16H,6-8,15H2,1H3,(H,17,18)/t12-,15+;11-,13+/m11/s1.
What are the key properties of (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid?
(2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid has a molecular weight of 673.25 g/mol, XLogP of 4.49, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-5-(4-bromophenyl)-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-4-[(4-bromophenyl)methyl]-2-(hydroxymethyl)-5-[hydroxy(methyl)boranyl]-2-methylpentanoic acid is sourced from PubChem (CID 161208492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).