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

C12H14BrN3O2 — CID 155559860

IUPAC(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide
SMILESN[C@H](C(=O)NCc1ccccc1)[C@@H]1CC(Br)=NO1
InChIInChI=1S/C12H14BrN3O2/c13-10-6-9(18-16-10)11(14)12(17)15-7-8-4-2-1-3-5-8/h1-5,9,11H,6-7,14H2,(H,15,17)/t9-,11-/m0/s1
InChIKeyWXGRGFAUSGQGOC-ONGXEEELSA-N
MW312.17 g/mol
LogP1.13
Rot. Bonds4

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

(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide (PubChem CID 155559860) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide
PubChem CID155559860
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide
SMILESN[C@H](C(=O)NCc1ccccc1)[C@@H]1CC(Br)=NO1
InChIInChI=1S/C12H14BrN3O2/c13-10-6-9(18-16-10)11(14)12(17)15-7-8-4-2-1-3-5-8/h1-5,9,11H,6-7,14H2,(H,15,17)/t9-,11-/m0/s1
InChIKeyWXGRGFAUSGQGOC-ONGXEEELSA-N
XLogP1.13
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-benzyl-2-(oxan-4-yl)acetamide
CID 120782611
(2S)-2-amino-N-[3-amino-1-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-oxopropyl]-3-phenylpropanamide;oxalic acid
CID 158459172
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
N-benzyl-3-cyclopropyl-2,3-dihydroxypropanamide
CID 70849144
2-amino-2-(oxan-4-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 120786406
methyl (2S,3R)-4-(benzylamino)-4-oxo-2,3-bis(trimethylsilyl)butanoate
CID 10546821
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2,3-diamino-N-benzylbutanamide
CID 143155055
(2R)-2,5-diamino-6-(benzylamino)-6-oxohexanoic acid
CID 91436913
1-benzyl-3-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]urea
CID 19365192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The IUPAC name of (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide (CID 155559860) is (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The canonical SMILES for (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide is N[C@H](C(=O)NCc1ccccc1)[C@@H]1CC(Br)=NO1.
What is the InChIKey of (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
The InChIKey is WXGRGFAUSGQGOC-ONGXEEELSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c13-10-6-9(18-16-10)11(14)12(17)15-7-8-4-2-1-3-5-8/h1-5,9,11H,6-7,14H2,(H,15,17)/t9-,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide?
(2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide has a molecular weight of 312.17 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-benzyl-2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 155559860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).