(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide

C17H23F2N3O3 — CID 139926238

IUPAC(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESCCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H23F2N3O3/c1-3-22(4-2)14(23)11-21-16(25)17(18,19)15(24)13(20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyNHBAHCMZPXMECP-ZDUSSCGKSA-N
MW355.39 g/mol
LogP0.75
Rot. Bonds9

About (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide

(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 139926238) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
PubChem CID139926238
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESCCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C17H23F2N3O3/c1-3-22(4-2)14(23)11-21-16(25)17(18,19)15(24)13(20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,20H2,1-2H3,(H,21,25)/t13-/m0/s1
InChIKeyNHBAHCMZPXMECP-ZDUSSCGKSA-N
XLogP0.75
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 139926243
tert-butyl N-[(2S)-5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]carbamate
CID 139926193
(2R)-2-amino-N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-phenylpropanamide
CID 78984867
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061
(2S)-2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 55150348
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
2-amino-N-[3-(diethylamino)propyl]-3-phenylpropanamide
CID 24696027
(2S)-2-amino-N-[1-(diethylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 61153941

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?
The IUPAC name of (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 139926238) is (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide.
What is the SMILES notation for (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?
The canonical SMILES for (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?
The InChIKey is NHBAHCMZPXMECP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-3-22(4-2)14(23)11-21-16(25)17(18,19)15(24)13(20)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11,20H2,1-2H3,(H,21,25)/t13-/m0/s1.
What are the key properties of (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?
(4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 355.39 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-[2-(diethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 139926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).