2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid

C18H14FN3O3 — CID 171320846

IUPAC2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)O)c1cc2ccccc2nn1
InChIInChI=1S/C18H14FN3O3/c19-13-7-5-11(6-8-13)9-16(18(24)25)20-17(23)15-10-12-3-1-2-4-14(12)21-22-15/h1-8,10,16H,9H2,(H,20,23)(H,24,25)
InChIKeyDNUCZZDXJLCBNN-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.19
Rot. Bonds5

About 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid

2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 171320846) has the molecular formula C18H14FN3O3 and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID171320846
Molecular FormulaC18H14FN3O3
Molecular Weight339.33 g/mol
Exact Mass339.10
IUPAC Name2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1)C(=O)O)c1cc2ccccc2nn1
InChIInChI=1S/C18H14FN3O3/c19-13-7-5-11(6-8-13)9-16(18(24)25)20-17(23)15-10-12-3-1-2-4-14(12)21-22-15/h1-8,10,16H,9H2,(H,20,23)(H,24,25)
InChIKeyDNUCZZDXJLCBNN-UHFFFAOYSA-N
XLogP2.19
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
3-(4-fluorophenyl)-2-[[1-(2-phenylethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 69077665
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
(2S)-2-[(6-methylpyridine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30075662
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
2-(carbamoylamino)-3-(4-phenylphenyl)propanoic acid
CID 102401839
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyl-1-oxoisoquinoline-3-carbonyl)amino]propanoic acid
CID 167977581
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991

Frequently Asked Questions

What is the IUPAC name of 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid (CID 171320846) is 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid is O=C(NC(Cc1ccc(F)cc1)C(=O)O)c1cc2ccccc2nn1.
What is the InChIKey of 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is DNUCZZDXJLCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3/c19-13-7-5-11(6-8-13)9-16(18(24)25)20-17(23)15-10-12-3-1-2-4-14(12)21-22-15/h1-8,10,16H,9H2,(H,20,23)(H,24,25).
What are the key properties of 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid?
2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 339.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cinnoline-3-carbonylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 171320846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).