4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

C18H18FNO3 — CID 70692011

IUPAC4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NC(CC(=O)c1ccc(F)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
InChIKeyKSHWGVIVSLPHCE-HKALDPMFSA-N
MW315.34 g/mol
LogP3.20
Rot. Bonds7

About 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid

4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (PubChem CID 70692011) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
PubChem CID70692011
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
SMILESC[C@H](NC(CC(=O)c1ccc(F)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1
InChIKeyKSHWGVIVSLPHCE-HKALDPMFSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090
(3S)-1-(4-fluorophenyl)-3-phenylpent-4-yn-1-one
CID 11982832
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
(2S)-4-(4-chloroanilino)-4-oxo-2-[[(1R)-1-phenylethyl]amino]butanoic acid
CID 7590961
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluoroanilino)-4-oxo-4-phenylbutanoate
CID 3904587
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
2-[1-(4-fluorophenyl)ethylamino]-2-phenylethanol
CID 55158651

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid (CID 70692011) is 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is C[C@H](NC(CC(=O)c1ccc(F)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
The InChIKey is KSHWGVIVSLPHCE-HKALDPMFSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12(13-5-3-2-4-6-13)20-16(18(22)23)11-17(21)14-7-9-15(19)10-8-14/h2-10,12,16,20H,11H2,1H3,(H,22,23)/t12-,16?/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid?
4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid has a molecular weight of 315.34 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 70692011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).