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

C15H19BrN4O3 — CID 57046668

IUPAC(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,7,11-12,20H,6,8-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1
InChIKeyBKWQJRDLWTWNRG-KIYNQFGBSA-N
MW383.25 g/mol
LogP-0.07
Rot. Bonds7

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

(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 57046668) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID57046668
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESNCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1
InChIInChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,7,11-12,20H,6,8-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1
InChIKeyBKWQJRDLWTWNRG-KIYNQFGBSA-N
XLogP-0.07
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
Dihydroisoxazole, 3a
CID 644322
2-amino-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 11842359
Glycyl-glycyl-phenylalaninamide
CID 53671692
(2S)-2-amino-N-(2-methoxyethyl)-3-phenylpropanamide
CID 22691170
Glycinyl-l-phenylalanyl hydrobromide
CID 129652534
(2R)-3-(4-fluorophenyl)-N-[(2R)-2-hydroxypropyl]-2-(methylamino)propanamide
CID 10634687
(S)-2-amino-N-(2-hydroxy-ethyl)-3-phenyl-propionamide
CID 7315566
tert-butyl N-(2-aminoacetyl)-N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14699270
(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14699278
(2S)-2-amino-N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
CID 14770704
tert-butyl N-[2-[[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 14770708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 57046668) is (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is BKWQJRDLWTWNRG-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c16-13-7-11(23-20-13)9-18-15(22)12(19-14(21)8-17)6-10-4-2-1-3-5-10/h1-5,7,11-12,20H,6,8-9,17H2,(H,18,22)(H,19,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 383.25 g/mol, XLogP of -0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 57046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).