N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

C20H20BrN3O3 — CID 18638220

IUPACN-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N(CC1CC(Br)=NO1)C(=O)c1ccccc1
InChIInChI=1S/C20H20BrN3O3/c21-18-12-16(27-23-18)13-24(19(25)15-9-5-2-6-10-15)20(26)17(22)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13,22H2/t16?,17-/m0/s1
InChIKeyLYYIVFMXAIIGBY-DJNXLDHESA-N
MW430.30 g/mol
LogP2.72
Rot. Bonds6

About N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide

N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide (PubChem CID 18638220) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
PubChem CID18638220
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC NameN-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N(CC1CC(Br)=NO1)C(=O)c1ccccc1
InChIInChI=1S/C20H20BrN3O3/c21-18-12-16(27-23-18)13-24(19(25)15-9-5-2-6-10-15)20(26)17(22)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13,22H2/t16?,17-/m0/s1
InChIKeyLYYIVFMXAIIGBY-DJNXLDHESA-N
XLogP2.72
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide?
The IUPAC name of N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide (CID 18638220) is N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide.
What is the SMILES notation for N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide?
The canonical SMILES for N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide is N[C@@H](Cc1ccccc1)C(=O)N(CC1CC(Br)=NO1)C(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide?
The InChIKey is LYYIVFMXAIIGBY-DJNXLDHESA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-18-12-16(27-23-18)13-24(19(25)15-9-5-2-6-10-15)20(26)17(22)11-14-7-3-1-4-8-14/h1-10,16-17H,11-13,22H2/t16?,17-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide?
N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide has a molecular weight of 430.30 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide is sourced from PubChem (CID 18638220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).