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

C19H25NO7 — CID 53319834

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]butanedioic acid
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H25NO7/c1-11(7-15(22)20-14(17(25)26)9-16(23)24)5-6-19(27)12(2)8-13(21)10-18(19,3)4/h5-8,14,27H,9-10H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/b6-5+,11-7-/t14-,19+/m0/s1
InChIKeyWKJIJPCGZANDLR-WIMYVAAOSA-N
MW379.41 g/mol
LogP1.21
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]butanedioic 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]butanedioic acid (PubChem CID 53319834) has the molecular formula C19H25NO7 and a molecular weight of 379.41 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]butanedioic 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]butanedioic acid
PubChem CID53319834
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
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]butanedioic acid
SMILESCC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C19H25NO7/c1-11(7-15(22)20-14(17(25)26)9-16(23)24)5-6-19(27)12(2)8-13(21)10-18(19,3)4/h5-8,14,27H,9-10H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/b6-5+,11-7-/t14-,19+/m0/s1
InChIKeyWKJIJPCGZANDLR-WIMYVAAOSA-N
XLogP1.21
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]butanedioic 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

(2S)-2-[[(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]-4-methylpentanoic acid
CID 169432430
(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
(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
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
(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
(2Z,4E)-5-[(1S,6R)-6-(fluoromethyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 10731592
(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 102427193
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
(2Z)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methyl-2-prop-2-ynylpenta-2,4-dienoic acid
CID 122703981
(4S)-4-[(E)-3,4-dihydroxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 101458721
methyl 5-[(1R,6R)-6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 123475468
(2S)-2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanedioic acid
CID 112733045

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]butanedioic 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]butanedioic acid (CID 53319834) 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]butanedioic 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]butanedioic 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]butanedioic acid is CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(=O)O)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]butanedioic acid?
The InChIKey is WKJIJPCGZANDLR-WIMYVAAOSA-N. The full InChI is InChI=1S/C19H25NO7/c1-11(7-15(22)20-14(17(25)26)9-16(23)24)5-6-19(27)12(2)8-13(21)10-18(19,3)4/h5-8,14,27H,9-10H2,1-4H3,(H,20,22)(H,23,24)(H,25,26)/b6-5+,11-7-/t14-,19+/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]butanedioic 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]butanedioic acid has a molecular weight of 379.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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]butanedioic acid is sourced from PubChem (CID 53319834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).