3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid

C22H20N2O4 — CID 89378013

IUPAC3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid
SMILESC=C(/C=C/c1ccc(O)c(O)c1)NC(CC(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C22H20N2O4/c1-14(6-7-15-8-9-20(25)21(26)10-15)24-19(12-22(27)28)17-11-16-4-2-3-5-18(16)23-13-17/h2-11,13,19,24-26H,1,12H2,(H,27,28)/b7-6+
InChIKeyLOWSPNLFFXSDDL-VOTSOKGWSA-N
MW376.41 g/mol
LogP3.98
Rot. Bonds7

About 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid

3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid (PubChem CID 89378013) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid
PubChem CID89378013
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid
SMILESC=C(/C=C/c1ccc(O)c(O)c1)NC(CC(=O)O)c1cnc2ccccc2c1
InChIInChI=1S/C22H20N2O4/c1-14(6-7-15-8-9-20(25)21(26)10-15)24-19(12-22(27)28)17-11-16-4-2-3-5-18(16)23-13-17/h2-11,13,19,24-26H,1,12H2,(H,27,28)/b7-6+
InChIKeyLOWSPNLFFXSDDL-VOTSOKGWSA-N
XLogP3.98
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(2-aminoacetyl)amino]-3-quinolin-3-ylpropanoic acid
CID 70246115
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
(1E,4E)-1-(4-hydroxy-3-methoxyphenyl)-5-quinolin-3-ylpenta-1,4-dien-3-one
CID 58442633
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
(3S)-3-[[3-[(E)-2-piperidin-4-ylethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 20694724
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
(E)-3-quinolin-3-ylprop-2-enoate
CID 6986523
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
1-quinolin-3-ylbut-3-en-1-ol
CID 77273716
(3R)-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]-3-quinolin-3-ylpropanoic acid
CID 10719036
(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416

Frequently Asked Questions

What is the IUPAC name of 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid?
The IUPAC name of 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid (CID 89378013) is 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid?
The canonical SMILES for 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid is C=C(/C=C/c1ccc(O)c(O)c1)NC(CC(=O)O)c1cnc2ccccc2c1.
What is the InChIKey of 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid?
The InChIKey is LOWSPNLFFXSDDL-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14(6-7-15-8-9-20(25)21(26)10-15)24-19(12-22(27)28)17-11-16-4-2-3-5-18(16)23-13-17/h2-11,13,19,24-26H,1,12H2,(H,27,28)/b7-6+.
What are the key properties of 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid?
3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3E)-4-(3,4-dihydroxyphenyl)buta-1,3-dien-2-yl]amino]-3-quinolin-3-ylpropanoic acid is sourced from PubChem (CID 89378013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).