(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid

C12H14N2O2 — CID 104830964

IUPAC(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid
SMILESN/C(=C/C1CCCc2cccnc21)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)7-9-4-1-3-8-5-2-6-14-11(8)9/h2,5-7,9H,1,3-4,13H2,(H,15,16)/b10-7+
InChIKeyNTOFYUOCIFJGEH-JXMROGBWSA-N
MW218.26 g/mol
LogP1.43
Rot. Bonds2

About (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid

(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid (PubChem CID 104830964) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid
PubChem CID104830964
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid
SMILESN/C(=C/C1CCCc2cccnc21)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)7-9-4-1-3-8-5-2-6-14-11(8)9/h2,5-7,9H,1,3-4,13H2,(H,15,16)/b10-7+
InChIKeyNTOFYUOCIFJGEH-JXMROGBWSA-N
XLogP1.43
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid with MolForge

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Related Compounds

2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
(8S)-5,6,7,8-tetrahydroquinolin-8-ol
CID 11480532
(8S)-5,6,7,8-tetrahydroquinolin-8-amine
CID 12031071
2-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)acetamide
CID 141070718
(8S)-8-fluoro-5,6,7,8-tetrahydroquinoline
CID 164583093
(8R)-8-fluoro-5,6,7,8-tetrahydroquinoline
CID 162400504
2-(5,6,7,8-tetrahydroquinolin-8-ylamino)oxyacetamide
CID 112672973
3-amino-2-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116612266
trimethyl(5,6,7,8-tetrahydroquinolin-8-yl)silane
CID 130535889
2-(5,6,7,8-tetrahydroquinolin-8-yl)cyclohexane-1-carboxylic acid
CID 81008870
2-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]acetaldehyde
CID 93476901
3-(5,6,7,8-tetrahydroquinolin-8-yl)butanoic acid
CID 81009137

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid (CID 104830964) is (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid is N/C(=C/C1CCCc2cccnc21)C(=O)O.
What is the InChIKey of (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid?
The InChIKey is NTOFYUOCIFJGEH-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10(12(15)16)7-9-4-1-3-8-5-2-6-14-11(8)9/h2,5-7,9H,1,3-4,13H2,(H,15,16)/b10-7+.
What are the key properties of (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid?
(E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(5,6,7,8-tetrahydroquinolin-8-yl)prop-2-enoic acid is sourced from PubChem (CID 104830964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).