1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid

C19H20N2O6 — CID 163128753

IUPAC1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](CCN1C=CC=C(C(=O)O)C1)C(=O)O
InChIInChI=1S/C19H20N2O6/c22-15-6-3-13(4-7-15)5-8-17(23)20-16(19(26)27)9-11-21-10-1-2-14(12-21)18(24)25/h1-8,10,16,22H,9,11-12H2,(H,20,23)(H,24,25)(H,26,27)/b8-5+/t16-/m0/s1
InChIKeyFHYAZOGYSCDCJK-WHWKNOJMSA-N
MW372.38 g/mol
LogP1.21
Rot. Bonds8

About 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid

1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid (PubChem CID 163128753) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid
PubChem CID163128753
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N[C@@H](CCN1C=CC=C(C(=O)O)C1)C(=O)O
InChIInChI=1S/C19H20N2O6/c22-15-6-3-13(4-7-15)5-8-17(23)20-16(19(26)27)9-11-21-10-1-2-14(12-21)18(24)25/h1-8,10,16,22H,9,11-12H2,(H,20,23)(H,24,25)(H,26,27)/b8-5+/t16-/m0/s1
InChIKeyFHYAZOGYSCDCJK-WHWKNOJMSA-N
XLogP1.21
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 114004855
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(2R)-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 114005004
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
2-cyclopropyl-2-[3-(4-hydroxyphenyl)prop-2-enoylamino]acetic acid
CID 76954414
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid (CID 163128753) is 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid is O=C(/C=C/c1ccc(O)cc1)N[C@@H](CCN1C=CC=C(C(=O)O)C1)C(=O)O.
What is the InChIKey of 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is FHYAZOGYSCDCJK-WHWKNOJMSA-N. The full InChI is InChI=1S/C19H20N2O6/c22-15-6-3-13(4-7-15)5-8-17(23)20-16(19(26)27)9-11-21-10-1-2-14(12-21)18(24)25/h1-8,10,16,22H,9,11-12H2,(H,20,23)(H,24,25)(H,26,27)/b8-5+/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid?
1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 372.38 g/mol, XLogP of 1.21, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-carboxy-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163128753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).