(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

C21H31NO5 — CID 169432430

IUPAC(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
SMILESCC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO5/c1-13(2)9-17(19(25)26)22-18(24)10-14(3)7-8-21(27)15(4)11-16(23)12-20(21,5)6/h7-8,10-11,13,17,27H,9,12H2,1-6H3,(H,22,24)(H,25,26)/b8-7+,14-10-/t17-,21-/m0/s1
InChIKeyBGMGEBFRRQXAMB-KUHGENNASA-N
MW377.48 g/mol
LogP2.78
Rot. Bonds7

About (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

(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 (PubChem CID 169432430) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID169432430
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(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
SMILESCC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H31NO5/c1-13(2)9-17(19(25)26)22-18(24)10-14(3)7-8-21(27)15(4)11-16(23)12-20(21,5)6/h7-8,10-11,13,17,27H,9,12H2,1-6H3,(H,22,24)(H,25,26)/b8-7+,14-10-/t17-,21-/m0/s1
InChIKeyBGMGEBFRRQXAMB-KUHGENNASA-N
XLogP2.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.78
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-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]-4-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 172867399
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 7251167
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate
CID 53239763
(2S)-2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentanoic acid
CID 6505333
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
2-[(1-aminocyclopentanecarbonyl)amino]-4-methylpentanoic acid
CID 61157147
(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
CID 78975582
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(2R)-2-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975802
(2S)-2-(acetyl(15N)amino)-4-methylpentanoic acid
CID 102053397
methyl 5-(1-hydroxy-2,3,6,6-tetramethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 123552423
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is BGMGEBFRRQXAMB-KUHGENNASA-N. The full InChI is InChI=1S/C21H31NO5/c1-13(2)9-17(19(25)26)22-18(24)10-14(3)7-8-21(27)15(4)11-16(23)12-20(21,5)6/h7-8,10-11,13,17,27H,9,12H2,1-6H3,(H,22,24)(H,25,26)/b8-7+,14-10-/t17-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.48 g/mol, XLogP of 2.78, 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-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 169432430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).