(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid

C24H29NO5 — CID 169432425

IUPAC(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29NO5/c1-16(10-11-24(30)17(2)13-19(26)15-23(24,3)4)12-21(27)25-20(22(28)29)14-18-8-6-5-7-9-18/h5-13,20,30H,14-15H2,1-4H3,(H,25,27)(H,28,29)/b11-10+,16-12-/t20-,24?/m0/s1
InChIKeyMQONBIRAURHDNE-YTGOSCMQSA-N
MW411.50 g/mol
LogP2.98
Rot. Bonds7

About (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid (PubChem CID 169432425) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
PubChem CID169432425
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid
SMILESCC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C24H29NO5/c1-16(10-11-24(30)17(2)13-19(26)15-23(24,3)4)12-21(27)25-20(22(28)29)14-18-8-6-5-7-9-18/h5-13,20,30H,14-15H2,1-4H3,(H,25,27)(H,28,29)/b11-10+,16-12-/t20-,24?/m0/s1
InChIKeyMQONBIRAURHDNE-YTGOSCMQSA-N
XLogP2.98
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 53317756
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
CID 90477858
(2E,4E)-2-fluoro-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 15818720
(2S)-2-[[(Z)-3-fluoro-3-(4-methylphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 70400119
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 101458721
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid (CID 169432425) is (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid is CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MQONBIRAURHDNE-YTGOSCMQSA-N. The full InChI is InChI=1S/C24H29NO5/c1-16(10-11-24(30)17(2)13-19(26)15-23(24,3)4)12-21(27)25-20(22(28)29)14-18-8-6-5-7-9-18/h5-13,20,30H,14-15H2,1-4H3,(H,25,27)(H,28,29)/b11-10+,16-12-/t20-,24?/m0/s1.
What are the key properties of (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid has a molecular weight of 411.50 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2Z,4E)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 169432425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).