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

C13H16BrN3O2 — CID 14770704

IUPAC(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C13H16BrN3O2/c14-12-7-10(19-17-12)8-16-13(18)11(15)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,18)/t10?,11-/m0/s1
InChIKeyCEZHSQYBTBPFTQ-DTIOYNMSSA-N
MW326.19 g/mol
LogP1.17
Rot. Bonds5

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

(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 14770704) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID14770704
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1
InChIInChI=1S/C13H16BrN3O2/c14-12-7-10(19-17-12)8-16-13(18)11(15)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,18)/t10?,11-/m0/s1
InChIKeyCEZHSQYBTBPFTQ-DTIOYNMSSA-N
XLogP1.17
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-N-(2-phenylethyl)acetamide
CID 155511634
(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide
CID 155559860
Dihydroisoxazole, 3a
CID 644322
prop-2-enyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 122194102
prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 122194103
prop-2-enyl N-[(2S)-1-[(3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 122194104
2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 11842359
Dihydroisoxazole, 3d
CID 53348039
N-benzyl-3-bromo-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118713954
3-bromo-N-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 118713955
prop-2-enyl N-[(2S)-1-(3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 122194096
prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 122194097

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 14770704) is (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1.
What is the InChIKey of (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is CEZHSQYBTBPFTQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-12-7-10(19-17-12)8-16-13(18)11(15)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 326.19 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 14770704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).