(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid

C22H25NO4 — CID 138465545

IUPAC(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid
SMILESC[C@@H](CCC(=O)c1cccc(/C=C\CCCn2ccccc2=O)c1)C(=O)O
InChIInChI=1S/C22H25NO4/c1-17(22(26)27)12-13-20(24)19-10-7-9-18(16-19)8-3-2-5-14-23-15-6-4-11-21(23)25/h3-4,6-11,15-17H,2,5,12-14H2,1H3,(H,26,27)/b8-3-/t17-/m0/s1
InChIKeyYPBMKWRLEOKISS-VCKUIECUSA-N
MW367.44 g/mol
LogP4.03
Rot. Bonds10

About (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid

(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid (PubChem CID 138465545) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid
PubChem CID138465545
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Name(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid
SMILESC[C@@H](CCC(=O)c1cccc(/C=C\CCCn2ccccc2=O)c1)C(=O)O
InChIInChI=1S/C22H25NO4/c1-17(22(26)27)12-13-20(24)19-10-7-9-18(16-19)8-3-2-5-14-23-15-6-4-11-21(23)25/h3-4,6-11,15-17H,2,5,12-14H2,1H3,(H,26,27)/b8-3-/t17-/m0/s1
InChIKeyYPBMKWRLEOKISS-VCKUIECUSA-N
XLogP4.03
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid with MolForge

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Related Compounds

(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 138465428
methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate
CID 138465398
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
2-methyl-5-[3-(2-oxo-1-pyridinyl)propanoylamino]pentanoic acid
CID 104681861
2-methyl-4-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 80539147
4-methylsulfanyl-2-[5-(2-oxo-1-pyridinyl)pentanoylamino]butanoic acid
CID 82031433
2-methyl-3-(2-oxo-1-pyridinyl)propanoic acid
CID 60773689
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
CID 67713205
1-[3-[(E)-hex-1-enyl]phenyl]ethanone
CID 10512317
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
3-[(Z)-6-amino-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 23730081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid?
The IUPAC name of (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid (CID 138465545) is (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid.
What is the SMILES notation for (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid?
The canonical SMILES for (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid is C[C@@H](CCC(=O)c1cccc(/C=C\CCCn2ccccc2=O)c1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid?
The InChIKey is YPBMKWRLEOKISS-VCKUIECUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-17(22(26)27)12-13-20(24)19-10-7-9-18(16-19)8-3-2-5-14-23-15-6-4-11-21(23)25/h3-4,6-11,15-17H,2,5,12-14H2,1H3,(H,26,27)/b8-3-/t17-/m0/s1.
What are the key properties of (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid?
(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid has a molecular weight of 367.44 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid is sourced from PubChem (CID 138465545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).