3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid

C19H18FNO4 — CID 119994936

IUPAC3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c20-14-7-5-13(6-8-14)16(11-17(22)23)21-19(24)18-15-4-2-1-3-12(15)9-10-25-18/h1-8,16,18H,9-11H2,(H,21,24)(H,22,23)
InChIKeyUVMSZXKFXDACSJ-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.77
Rot. Bonds5

About 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid

3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 119994936) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID119994936
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)C1OCCc2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c20-14-7-5-13(6-8-14)16(11-17(22)23)21-19(24)18-15-4-2-1-3-12(15)9-10-25-18/h1-8,16,18H,9-11H2,(H,21,24)(H,22,23)
InChIKeyUVMSZXKFXDACSJ-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-1H-isochromene-1-carboxamide
CID 75519831
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 125132862
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
CID 81064141
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
(2R)-2-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 124705160
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-amino-1-cyclopropylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 65189160
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid (CID 119994936) is 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NC(=O)C1OCCc2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is UVMSZXKFXDACSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-14-7-5-13(6-8-14)16(11-17(22)23)21-19(24)18-15-4-2-1-3-12(15)9-10-25-18/h1-8,16,18H,9-11H2,(H,21,24)(H,22,23).
What are the key properties of 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 343.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 119994936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).