(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid

C20H27NO4 — CID 138465428

IUPAC(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C20H27NO4/c1-15(20(24)25)12-13-18(22)17-10-7-9-16(14-17)8-5-4-6-11-19(23)21(2)3/h5,7-10,14-15H,4,6,11-13H2,1-3H3,(H,24,25)/b8-5-/t15-/m1/s1
InChIKeyWVVZGDZDYGMILF-GTBONMDNSA-N
MW345.44 g/mol
LogP3.64
Rot. Bonds10

About (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid

(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid (PubChem CID 138465428) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
PubChem CID138465428
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid
SMILESC[C@H](CCC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C20H27NO4/c1-15(20(24)25)12-13-18(22)17-10-7-9-16(14-17)8-5-4-6-11-19(23)21(2)3/h5,7-10,14-15H,4,6,11-13H2,1-3H3,(H,24,25)/b8-5-/t15-/m1/s1
InChIKeyWVVZGDZDYGMILF-GTBONMDNSA-N
XLogP3.64
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-6-(3-acetylphenyl)-N,N-dimethylhex-5-enamide
CID 138465388
(2S)-2-methyl-5-oxo-5-[3-[(Z)-5-(2-oxo-1-pyridinyl)pent-1-enyl]phenyl]pentanoic acid
CID 138465545
(3R)-4-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-2,3-dimethylpentanoic acid
CID 163699083
3-[(E)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-hydroxypropan-2-yl)benzamide
CID 67524169
2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]acetic acid
CID 118144306
(Z)-6-(3-formylphenyl)-N,N-dimethylhex-5-enamide
CID 138465597
3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]-N-(2-oxoethyl)benzamide
CID 145136932
methyl (2S)-5-[3-[(Z)-5-cyanopent-1-enyl]phenyl]-2-methyl-5-oxopentanoate
CID 138465398
3-[6-(dimethylamino)-6-oxohex-1-enyl]-N-(1-propan-2-yloxypropan-2-yl)benzamide
CID 91074518
methyl 2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate
CID 138465550
methyl (2S)-2-[[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]amino]-3-phenylpropanoate;sulfane
CID 159055719
2-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]benzoyl]imino-3-phenylpropanoic acid
CID 134469981

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid?
The IUPAC name of (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid (CID 138465428) is (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid is C[C@H](CCC(=O)c1cccc(/C=C\CCCC(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid?
The InChIKey is WVVZGDZDYGMILF-GTBONMDNSA-N. The full InChI is InChI=1S/C20H27NO4/c1-15(20(24)25)12-13-18(22)17-10-7-9-16(14-17)8-5-4-6-11-19(23)21(2)3/h5,7-10,14-15H,4,6,11-13H2,1-3H3,(H,24,25)/b8-5-/t15-/m1/s1.
What are the key properties of (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid?
(2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid has a molecular weight of 345.44 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[3-[(Z)-6-(dimethylamino)-6-oxohex-1-enyl]phenyl]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 138465428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).