(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate

C18H17BrNO3- — CID 6979206

IUPAC(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
SMILESO=C([O-])C[C@H](Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(11-17(21)22)18(23)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/p-1/t15-/m0/s1
InChIKeyXCYPZOHZOZHGBS-HNNXBMFYSA-M
MW375.24 g/mol
LogP2.06
Rot. Bonds7

About (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate

(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate (PubChem CID 6979206) has the molecular formula C18H17BrNO3- and a molecular weight of 375.24 g/mol. Its IUPAC name is (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
PubChem CID6979206
Molecular FormulaC18H17BrNO3-
Molecular Weight375.24 g/mol
Exact Mass374.04
IUPAC Name(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate
SMILESO=C([O-])C[C@H](Cc1ccc(Br)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(11-17(21)22)18(23)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/p-1/t15-/m0/s1
InChIKeyXCYPZOHZOZHGBS-HNNXBMFYSA-M
XLogP2.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(benzylamino)-2-[(4-bromophenyl)methyl]-4-oxobutanoic acid
CID 1112955
2-benzyl-N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]-N'-hydroxybutanediamide
CID 74996200
(2S,4S)-2,4-dibenzyl-5-[(3,4-dihydroxyphenyl)methylamino]-5-oxopentanoate
CID 91928944
N,N'-dibenzyl-2-bromobutanediamide
CID 12947254
N-[(4-bromophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78948071
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-phenylpropanamide
CID 94861743
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
N,N'-dibenzyl-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanediamide
CID 57135847
(2R)-2-benzyl-5-(4-bromophenyl)-4-oxopentanamide
CID 147604512
N-[1-(benzylamino)-1-oxopropan-2-yl]-5-bromo-2-hydroxybenzamide
CID 60571641
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
2-amino-N-[[4-(hydroxymethyl)phenyl]methyl]-3-phenylpropanamide
CID 107231056

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate (CID 6979206) is (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate is O=C([O-])C[C@H](Cc1ccc(Br)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate?
The InChIKey is XCYPZOHZOZHGBS-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H18BrNO3/c19-16-8-6-13(7-9-16)10-15(11-17(21)22)18(23)20-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/p-1/t15-/m0/s1.
What are the key properties of (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate?
(3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate has a molecular weight of 375.24 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(benzylamino)-3-[(4-bromophenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6979206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).