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

C15H18BrN3O3 — CID 123775041

IUPAC(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(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/h2-6,8,12-13,19H,7,9H2,1H3,(H,17,21)(H,18,20)/t12?,13-/m0/s1
InChIKeyQCHDCVFSSOHAOU-ABLWVSNPSA-N
MW368.23 g/mol
LogP0.99
Rot. Bonds6

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

(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 123775041) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID123775041
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(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/h2-6,8,12-13,19H,7,9H2,1H3,(H,17,21)(H,18,20)/t12?,13-/m0/s1
InChIKeyQCHDCVFSSOHAOU-ABLWVSNPSA-N
XLogP0.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Leucyl-phenylalanine amide
CID 3082491
2-Acetamido-3-phenylpropanamide
CID 344427
Phenylalanylalanine zwitterion
CID 6993123
(2R,5R)-1-acetyl-5-benzyl-N-(2-methoxyethyl)-2-methyl-2H-pyrrole-5-carboxamide
CID 5459735
(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide
CID 155511634
2-(2-Acetylamino-acetylamino)-3-phenyl-propionamide
CID 3128469
Dihydroisoxazole, 3a
CID 644322
Acetylphenylalanamide
CID 111295
L-Alaninamide, L-phenylalanyl-
CID 7020132
(2S)-2-amino-3-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 10492789
Methyl (2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanoate
CID 11346715
2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 11842359

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 123775041) is (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is QCHDCVFSSOHAOU-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/h2-6,8,12-13,19H,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-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 368.23 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 123775041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).