(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide

C25H23Br2NO2 — CID 141138780

IUPAC(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide
SMILESO=C(Br)C(=O)[C@](CBr)(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23Br2NO2/c26-19-25(23(29)24(27)30,16-20-10-4-1-5-11-20)28(17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15H,16-19H2/t25-/m1/s1
InChIKeyNLOKJZOJTRTEJY-RUZDIDTESA-N
MW529.27 g/mol
LogP5.56
Rot. Bonds10

About (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide

(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide (PubChem CID 141138780) has the molecular formula C25H23Br2NO2 and a molecular weight of 529.27 g/mol. Its IUPAC name is (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide.

Molecular Properties

Compound Name(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide
PubChem CID141138780
Molecular FormulaC25H23Br2NO2
Molecular Weight529.27 g/mol
Exact Mass527.01
IUPAC Name(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide
SMILESO=C(Br)C(=O)[C@](CBr)(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23Br2NO2/c26-19-25(23(29)24(27)30,16-20-10-4-1-5-11-20)28(17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15H,16-19H2/t25-/m1/s1
InChIKeyNLOKJZOJTRTEJY-RUZDIDTESA-N
XLogP5.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.27
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzyl-2-(dibenzylamino)pentanoic acid
CID 66813994
2-benzyl-2-(dimethylamino)-3-phenylpropanoic acid
CID 43803058
benzyl(bromo)carbamic acid
CID 87217964
benzyl(chloro)carbamic acid
CID 54007228
2-benzyl-2-(dimethylamino)-1,3-diphenylpropan-1-one
CID 19049414
(2R)-2-(diaminoamino)-2-hydroxy-3-phenylpropanoic acid
CID 66992934
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
N,N-dibenzyl-2-methyl-1-phenylhexan-2-amine
CID 164668380
(2R)-2-(dibenzylamino)-2-(hydroxymethyl)-3,3-dimethylbutanoic acid
CID 175040601
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
benzyl(oxido)carbamic acid
CID 54711063

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide?
The IUPAC name of (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide (CID 141138780) is (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide.
What is the SMILES notation for (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide?
The canonical SMILES for (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide is O=C(Br)C(=O)[C@](CBr)(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide?
The InChIKey is NLOKJZOJTRTEJY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H23Br2NO2/c26-19-25(23(29)24(27)30,16-20-10-4-1-5-11-20)28(17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15H,16-19H2/t25-/m1/s1.
What are the key properties of (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide?
(3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide has a molecular weight of 529.27 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-bromo-3-(dibenzylamino)-2-oxobutanoyl bromide is sourced from PubChem (CID 141138780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).