4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

C18H16FNO5 — CID 103819661

IUPAC4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CC(=O)c1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16FNO5/c19-14-9-5-4-8-13(14)16(21)10-15(17(22)23)20-18(24)25-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,24)(H,22,23)
InChIKeyJFQRPIFLQCKCOJ-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.78
Rot. Bonds7

About 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid

4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 103819661) has the molecular formula C18H16FNO5 and a molecular weight of 345.33 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID103819661
Molecular FormulaC18H16FNO5
Molecular Weight345.33 g/mol
Exact Mass345.10
IUPAC Name4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CC(=O)c1ccccc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H16FNO5/c19-14-9-5-4-8-13(14)16(21)10-15(17(22)23)20-18(24)25-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,24)(H,22,23)
InChIKeyJFQRPIFLQCKCOJ-UHFFFAOYSA-N
XLogP2.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylthiophen-3-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819687
5-(4-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103819682
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
4-(3,4-dimethylphenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819657
4-(5-methylthiophen-2-yl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819654
(2R)-4-(2-methylpropoxy)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66587525
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
3-oxo-5-(phenylmethoxycarbonylamino)-2-propan-2-ylhexanedioic acid
CID 91066974
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid (CID 103819661) is 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CC(=O)c1ccccc1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is JFQRPIFLQCKCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5/c19-14-9-5-4-8-13(14)16(21)10-15(17(22)23)20-18(24)25-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,24)(H,22,23).
What are the key properties of 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid?
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 345.33 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 103819661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).