(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C23H33NO5 — CID 163190346

IUPAC(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)=C\[C@H](C)CCCCCCO
InChIInChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)/b13-8+,18-15+/t17-,21+/m1/s1
InChIKeyZQYJKIOOBBBACO-QEYZGOMESA-N
MW403.52 g/mol
LogP3.59
Rot. Bonds13

About (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 163190346) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID163190346
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)=C\[C@H](C)CCCCCCO
InChIInChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)/b13-8+,18-15+/t17-,21+/m1/s1
InChIKeyZQYJKIOOBBBACO-QEYZGOMESA-N
XLogP3.59
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4,6-dimethyldodeca-2,4-dienoylamino)-3-(4-hydroxyphenyl)propanoate
CID 72772561
(2S)-3-(4-hydroxyphenyl)-2-(pentadec-2-enoylamino)propanoic acid
CID 71418043
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 163190346) is (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(/C=C/C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)=C\[C@H](C)CCCCCCO.
What is the InChIKey of (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZQYJKIOOBBBACO-QEYZGOMESA-N. The full InChI is InChI=1S/C23H33NO5/c1-17(7-5-3-4-6-14-25)15-18(2)8-13-22(27)24-21(23(28)29)16-19-9-11-20(26)12-10-19/h8-13,15,17,21,25-26H,3-7,14,16H2,1-2H3,(H,24,27)(H,28,29)/b13-8+,18-15+/t17-,21+/m1/s1.
What are the key properties of (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 403.52 g/mol, XLogP of 3.59, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2E,4E,6R)-12-hydroxy-4,6-dimethyldodeca-2,4-dienoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 163190346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).