(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

C26H30N2O5 — CID 53317756

IUPAC(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
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-16(9-10-26(33)17(2)12-19(29)14-25(26,3)4)11-23(30)28-22(24(31)32)13-18-15-27-21-8-6-5-7-20(18)21/h5-12,15,22,27,33H,13-14H2,1-4H3,(H,28,30)(H,31,32)/b10-9+,16-11-/t22-,26+/m0/s1
InChIKeyUPNYUPVBCMZHSV-VMZMYGQMSA-N
MW450.54 g/mol
LogP3.46
Rot. Bonds7

About (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

(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 (PubChem CID 53317756) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53317756
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(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
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C26H30N2O5/c1-16(9-10-26(33)17(2)12-19(29)14-25(26,3)4)11-23(30)28-22(24(31)32)13-18-15-27-21-8-6-5-7-20(18)21/h5-12,15,22,27,33H,13-14H2,1-4H3,(H,28,30)(H,31,32)/b10-9+,16-11-/t22-,26+/m0/s1
InChIKeyUPNYUPVBCMZHSV-VMZMYGQMSA-N
XLogP3.46
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
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3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-(3-methylbuta-1,3-dienylamino)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
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CID 79023880
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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2-[(2,6-dimethylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 74988650
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (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?
The InChIKey is UPNYUPVBCMZHSV-VMZMYGQMSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(9-10-26(33)17(2)12-19(29)14-25(26,3)4)11-23(30)28-22(24(31)32)13-18-15-27-21-8-6-5-7-20(18)21/h5-12,15,22,27,33H,13-14H2,1-4H3,(H,28,30)(H,31,32)/b10-9+,16-11-/t22-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 450.54 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53317756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).