(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid

C21H18N2O7 — CID 126238719

IUPAC(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-13(7-6-10-16(17)29-2)11-15-18(24)22-21(28)23(19(15)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b15-11+/t12-/m0/s1
InChIKeyQQLATLOBUQKLRS-YGRGUWMTSA-N
MW410.38 g/mol
LogP2.21
Rot. Bonds6

About (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid

(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 126238719) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
PubChem CID126238719
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid
SMILESCOc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)O
InChIInChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-13(7-6-10-16(17)29-2)11-15-18(24)22-21(28)23(19(15)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b15-11+/t12-/m0/s1
InChIKeyQQLATLOBUQKLRS-YGRGUWMTSA-N
XLogP2.21
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-methoxy-6-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126260392
(2R)-2-[2-methoxy-6-[(E)-[1-(2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126250611
(2S)-2-[2-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126259727
(2S)-2-[2-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126195548
(2S)-2-[2-[(E)-[1-(2,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126226874
(2S)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126244943
(2R)-2-[2-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197009
1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2918827
(5Z)-1-(4-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323954
(2R)-2-[2-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126257015
(2S)-2-[2-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]propanoic acid
CID 126238310
(2R)-2-[2-[(E)-[1-(2,4-dimethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126199953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid (CID 126238719) is (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is COc1cccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)c1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
The InChIKey is QQLATLOBUQKLRS-YGRGUWMTSA-N. The full InChI is InChI=1S/C21H18N2O7/c1-12(20(26)27)30-17-13(7-6-10-16(17)29-2)11-15-18(24)22-21(28)23(19(15)25)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,26,27)(H,22,24,28)/b15-11+/t12-/m0/s1.
What are the key properties of (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid?
(2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 410.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methoxy-6-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 126238719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).