N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide

C18H16F2N2O3 — CID 97014635

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
SMILESNC(=O)[C@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H16F2N2O3/c19-13-7-6-12(10-14(13)20)15(23)8-9-16(24)22-17(18(21)25)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,21,25)(H,22,24)/t17-/m1/s1
InChIKeyYIWYXXUGPJUILP-QGZVFWFLSA-N
MW346.33 g/mol
LogP2.27
Rot. Bonds7

About N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide (PubChem CID 97014635) has the molecular formula C18H16F2N2O3 and a molecular weight of 346.33 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
PubChem CID97014635
Molecular FormulaC18H16F2N2O3
Molecular Weight346.33 g/mol
Exact Mass346.11
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
SMILESNC(=O)[C@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H16F2N2O3/c19-13-7-6-12(10-14(13)20)15(23)8-9-16(24)22-17(18(21)25)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,21,25)(H,22,24)/t17-/m1/s1
InChIKeyYIWYXXUGPJUILP-QGZVFWFLSA-N
XLogP2.27
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-(2,5-difluorophenyl)propanamide
CID 94463666
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 108808855
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-2-phenylacetamide
CID 94514859
N-butan-2-yl-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 112511074
(2R)-2-[[4-(3,4-difluorophenyl)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 119364252
N-(2-amino-2-oxo-1-phenylethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 51315387
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-3,4-difluorobenzamide
CID 61121577
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-phenylpropanamide
CID 94514836
N-(2-amino-2-oxo-1-phenylethyl)-3-(3-fluorophenyl)propanamide
CID 134026833
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
N-(2-amino-1-cyclopropylethyl)-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 119614643
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide?
The IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide (CID 97014635) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide.
What is the SMILES notation for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide?
The canonical SMILES for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide is NC(=O)[C@H](NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide?
The InChIKey is YIWYXXUGPJUILP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16F2N2O3/c19-13-7-6-12(10-14(13)20)15(23)8-9-16(24)22-17(18(21)25)11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H2,21,25)(H,22,24)/t17-/m1/s1.
What are the key properties of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide has a molecular weight of 346.33 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 97014635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).