(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

C20H24N2O4 — CID 138465565

IUPAC(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1=CC=CC(/C=C\CCCn2ccccc2=O)C1)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-15(20(25)26)21-19(24)17-10-7-9-16(14-17)8-3-2-5-12-22-13-6-4-11-18(22)23/h3-4,6-11,13,15-16H,2,5,12,14H2,1H3,(H,21,24)(H,25,26)/b8-3-/t15-,16?/m1/s1
InChIKeySQFJQBNZRAFULF-WUHHGKTMSA-N
MW356.42 g/mol
LogP2.28
Rot. Bonds8

About (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid

(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (PubChem CID 138465565) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
PubChem CID138465565
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1=CC=CC(/C=C\CCCn2ccccc2=O)C1)C(=O)O
InChIInChI=1S/C20H24N2O4/c1-15(20(25)26)21-19(24)17-10-7-9-16(14-17)8-3-2-5-12-22-13-6-4-11-18(22)23/h3-4,6-11,13,15-16H,2,5,12,14H2,1H3,(H,21,24)(H,25,26)/b8-3-/t15-,16?/m1/s1
InChIKeySQFJQBNZRAFULF-WUHHGKTMSA-N
XLogP2.28
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid (CID 138465565) is (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)C1=CC=CC(/C=C\CCCn2ccccc2=O)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?
The InChIKey is SQFJQBNZRAFULF-WUHHGKTMSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-15(20(25)26)21-19(24)17-10-7-9-16(14-17)8-3-2-5-12-22-13-6-4-11-18(22)23/h3-4,6-11,13,15-16H,2,5,12,14H2,1H3,(H,21,24)(H,25,26)/b8-3-/t15-,16?/m1/s1.
What are the key properties of (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid?
(2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid has a molecular weight of 356.42 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]cyclohexa-1,3-diene-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138465565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).