N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride

C19H23ClFN3O2 — CID 119323433

IUPACN-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H22FN3O2.ClH/c20-16-9-4-8-15(13-16)18(24)22-10-5-11-23-19(25)17(21)12-14-6-2-1-3-7-14;/h1-4,6-9,13,17H,5,10-12,21H2,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyXBYTURQGEPSPPS-LMOVPXPDSA-N
MW379.86 g/mol
LogP2.05
Rot. Bonds8

About N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride

N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride (PubChem CID 119323433) has the molecular formula C19H23ClFN3O2 and a molecular weight of 379.86 g/mol. Its IUPAC name is N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
PubChem CID119323433
Molecular FormulaC19H23ClFN3O2
Molecular Weight379.86 g/mol
Exact Mass379.15
IUPAC NameN-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride
SMILESCl.N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)c1cccc(F)c1
InChIInChI=1S/C19H22FN3O2.ClH/c20-16-9-4-8-15(13-16)18(24)22-10-5-11-23-19(25)17(21)12-14-6-2-1-3-7-14;/h1-4,6-9,13,17H,5,10-12,21H2,(H,22,24)(H,23,25);1H/t17-;/m0./s1
InChIKeyXBYTURQGEPSPPS-LMOVPXPDSA-N
XLogP2.05
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-3-fluoro-4-methylbenzamide;hydrochloride
CID 119279019
3-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]-N-propylbenzamide;hydrochloride
CID 119287362
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
N-[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]ethyl]-4-methylbenzamide;hydrochloride
CID 119299589
N-[3-(4-aminopentanoylamino)propyl]-3-fluorobenzamide
CID 120562623
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
N-[2-[(2-amino-3-phenylpropanoyl)amino]ethyl]-4-methylbenzamide
CID 119299595
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
2-amino-N-(3-methoxypropyl)-3-phenylpropanamide
CID 43153328
(2S)-2-amino-N-[2-(3-fluorophenyl)-2-methylpropyl]-3-phenylpropanamide
CID 119330600
N-(3-amino-3-phenylpropyl)-3-fluorobenzamide
CID 80506781

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride?
The IUPAC name of N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride (CID 119323433) is N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride is Cl.N[C@@H](Cc1ccccc1)C(=O)NCCCNC(=O)c1cccc(F)c1.
What is the InChIKey of N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride?
The InChIKey is XBYTURQGEPSPPS-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H22FN3O2.ClH/c20-16-9-4-8-15(13-16)18(24)22-10-5-11-23-19(25)17(21)12-14-6-2-1-3-7-14;/h1-4,6-9,13,17H,5,10-12,21H2,(H,22,24)(H,23,25);1H/t17-;/m0./s1.
What are the key properties of N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride?
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride has a molecular weight of 379.86 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propyl]-3-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119323433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).