(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid

C22H28N2O6 — CID 57331970

IUPAC(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
SMILESCC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1
InChIKeyMROXIWXRMZGHLJ-DFYRDPISSA-N
MW416.47 g/mol
LogP2.51
Rot. Bonds11

About (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid

(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid (PubChem CID 57331970) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
PubChem CID57331970
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid
SMILESCC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1
InChIKeyMROXIWXRMZGHLJ-DFYRDPISSA-N
XLogP2.51
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienehydrazide
CID 118399980
(3E,5E)-8-[4-(dimethylamino)phenyl]-N-hydroxy-5,7-dimethyl-8-oxoocta-3,5-dienamide
CID 102252345
(2E,4E,6R)-7-[4-(diethylamino)phenyl]-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide
CID 87254425
7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxo-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-2,4-dienamide
CID 153454210
5-(4-methylphenyl)-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 82347542
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
2-(3-methylbut-2-enoylamino)pentanedioic acid
CID 60832486
7-[4-(dimethylamino)phenyl]-N-hydroxy-4,6-dimethylhepta-2,4-dienamide
CID 85049354
(2E,4E)-6-[4-(dimethylamino)phenyl]sulfanyl-N-hydroxy-4-methylhepta-2,4-dienamide
CID 10402906
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
2-[(4-methoxybenzoyl)amino]pentanedioic acid
CID 23136259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid (CID 57331970) is (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid is CC(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid?
The InChIKey is MROXIWXRMZGHLJ-DFYRDPISSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14(5-11-19(25)23-18(22(29)30)10-12-20(26)27)13-15(2)21(28)16-6-8-17(9-7-16)24(3)4/h5-9,11,13,15,18H,10,12H2,1-4H3,(H,23,25)(H,26,27)(H,29,30)/b11-5+,14-13+/t15-,18+/m1/s1.
What are the key properties of (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid?
(2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid has a molecular weight of 416.47 g/mol, XLogP of 2.51, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E,4E,6R)-7-[4-(dimethylamino)phenyl]-4,6-dimethyl-7-oxohepta-2,4-dienoyl]amino]pentanedioic acid is sourced from PubChem (CID 57331970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).