(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

C15H18BrN3O3 — CID 644322

IUPAC(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,12-13H,7-9H2,1H3,(H,17,21)(H,18,20)/t12?,13-/m0/s1
InChIKeyBSTJPNGHACQASN-ABLWVSNPSA-N
MW368.23 g/mol
LogP1.35
Rot. Bonds6

About (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 644322) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID644322
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,12-13H,7-9H2,1H3,(H,17,21)(H,18,20)/t12?,13-/m0/s1
InChIKeyBSTJPNGHACQASN-ABLWVSNPSA-N
XLogP1.35
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 644322) is (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1.
What is the InChIKey of (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is BSTJPNGHACQASN-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,12-13H,7-9H2,1H3,(H,17,21)(H,18,20)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 368.23 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 644322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).