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

C13H16BrN3O2 — CID 56994426

IUPAC(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1C=C(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/h1-5,7,10-11,17H,6,8,15H2,(H,16,18)/t10?,11-/m0/s1
InChIKeyVCGTZHMFGJWCKS-DTIOYNMSSA-N
MW326.19 g/mol
LogP0.81
Rot. Bonds5

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

(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (PubChem CID 56994426) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
PubChem CID56994426
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCC1C=C(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/h1-5,7,10-11,17H,6,8,15H2,(H,16,18)/t10?,11-/m0/s1
InChIKeyVCGTZHMFGJWCKS-DTIOYNMSSA-N
XLogP0.81
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 50.81
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

(2S)-2-amino-N-[(2S)-2-amino-3-phenylpropanoyl]-3-phenylpropanamide
CID 21116073
(2S)-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-2-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 57202226
(2S)-2-amino-N-[(2-methylcyclopropyl)methyl]-3-phenylpropanamide
CID 103795240
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(2S)-2-amino-3-[3-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl-phenylmethoxycarbonylcarbamoyl]-4-hydroxyphenyl]propanoic acid
CID 57262519
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
5-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]oxolane-2-carboxamide;hydrochloride
CID 119345646
(2S)-2-amino-3-phenyl-N-(2-phenylethyl)propanamide;hydrochloride
CID 21308260
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 55030074
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-phenylpropanamide
CID 103797022
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide (CID 56994426) is (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)NCC1C=C(Br)NO1.
What is the InChIKey of (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
The InChIKey is VCGTZHMFGJWCKS-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/h1-5,7,10-11,17H,6,8,15H2,(H,16,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide has a molecular weight of 326.19 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 56994426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).