(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid

C18H18BrNO3 — CID 1112955

IUPAC(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(18(22)23)11-17(21)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyJGKOYXHYXWPGNN-OAHLLOKOSA-N
MW376.25 g/mol
LogP3.40
Rot. Bonds7

About (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid

(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid (PubChem CID 1112955) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
PubChem CID1112955
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
SMILESO=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(18(22)23)11-17(21)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyJGKOYXHYXWPGNN-OAHLLOKOSA-N
XLogP3.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
CID 6979206
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
2-[(4-bromophenyl)methyl]-5-ethyl-4-oxoheptanoic acid
CID 74223550
2-anilino-N-[(4-bromophenyl)methyl]acetamide
CID 60862420
2-[(4-bromophenyl)methyl]-3-sulfanylpropanoic acid
CID 15673442
N-[(4-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78948071
[2-(benzylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2570012
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200
N-benzyl-3,4-dihydroxybutanamide
CID 69242116
N-benzyl-3-hydroxy-3-phenylpropanamide
CID 15473661
3-[2-carboxy-4-(hydroxyamino)-4-oxobutyl]benzoic acid
CID 10333181
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid (CID 1112955) is (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid is O=C(C[C@@H](Cc1ccc(Br)cc1)C(=O)O)NCc1ccccc1.
What is the InChIKey of (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
The InChIKey is JGKOYXHYXWPGNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(18(22)23)11-17(21)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid?
(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid has a molecular weight of 376.25 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 1112955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).