(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid

C15H19NO5 — CID 120692945

IUPAC(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1c(OC)cccc1OC)C(=O)O
InChIInChI=1S/C15H19NO5/c1-4-5-7-10(15(18)19)16-14(17)13-11(20-2)8-6-9-12(13)21-3/h4-6,8-10H,7H2,1-3H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyXMTRHHNBOFUUIA-SNAWJCMRSA-N
MW293.32 g/mol
LogP1.85
Rot. Bonds7

About (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120692945) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
PubChem CID120692945
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1c(OC)cccc1OC)C(=O)O
InChIInChI=1S/C15H19NO5/c1-4-5-7-10(15(18)19)16-14(17)13-11(20-2)8-6-9-12(13)21-3/h4-6,8-10H,7H2,1-3H3,(H,16,17)(H,18,19)/b5-4+
InChIKeyXMTRHHNBOFUUIA-SNAWJCMRSA-N
XLogP1.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120693211
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid
CID 120693983
(2S)-3-[4-(2-carboxyethyl)phenyl]-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70138157
(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid
CID 120693578
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]hex-4-enoic acid
CID 120693885
(2R)-3-[(2S)-2-carboxy-2-[(2,6-dichlorobenzoyl)amino]ethyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70123719
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
(E)-2-[(3-chloro-4-ethoxy-5-methoxybenzoyl)amino]hex-4-enoic acid
CID 120693130
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid (CID 120692945) is (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1c(OC)cccc1OC)C(=O)O.
What is the InChIKey of (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid?
The InChIKey is XMTRHHNBOFUUIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19NO5/c1-4-5-7-10(15(18)19)16-14(17)13-11(20-2)8-6-9-12(13)21-3/h4-6,8-10H,7H2,1-3H3,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid?
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120692945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).