(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione

C19H27NO5 — CID 58019116

IUPAC(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1C
InChIInChI=1S/C19H27NO5/c1-11(2)16(10-21)20-9-15(13(4)22)19(23)14-7-12(3)17(24-5)8-18(14)25-6/h7-9,11,16,20-21H,10H2,1-6H3/b15-9+/t16-/m1/s1
InChIKeyMQQRBCZQOZZWQU-HTRKUNOGSA-N
MW349.43 g/mol
LogP2.27
Rot. Bonds9

About (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione

(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione (PubChem CID 58019116) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione.

Molecular Properties

Compound Name(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
PubChem CID58019116
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1C
InChIInChI=1S/C19H27NO5/c1-11(2)16(10-21)20-9-15(13(4)22)19(23)14-7-12(3)17(24-5)8-18(14)25-6/h7-9,11,16,20-21H,10H2,1-6H3/b15-9+/t16-/m1/s1
InChIKeyMQQRBCZQOZZWQU-HTRKUNOGSA-N
XLogP2.27
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The IUPAC name of (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione (CID 58019116) is (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione.
What is the SMILES notation for (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The canonical SMILES for (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione is COc1cc(OC)c(C(=O)/C(=C/N[C@H](CO)C(C)C)C(C)=O)cc1C.
What is the InChIKey of (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
The InChIKey is MQQRBCZQOZZWQU-HTRKUNOGSA-N. The full InChI is InChI=1S/C19H27NO5/c1-11(2)16(10-21)20-9-15(13(4)22)19(23)14-7-12(3)17(24-5)8-18(14)25-6/h7-9,11,16,20-21H,10H2,1-6H3/b15-9+/t16-/m1/s1.
What are the key properties of (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione?
(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione has a molecular weight of 349.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione is sourced from PubChem (CID 58019116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).