(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid

C14H16N2O5 — CID 21105274

IUPAC(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESNC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCOC1
InChIInChI=1S/C14H16N2O5/c15-14(7-20-9-21-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+
InChIKeyJCWJFLYUVNLPJV-ZZXKWVIFSA-N
MW292.29 g/mol
LogP0.42
Rot. Bonds4

About (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 21105274) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID21105274
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESNC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCOC1
InChIInChI=1S/C14H16N2O5/c15-14(7-20-9-21-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+
InChIKeyJCWJFLYUVNLPJV-ZZXKWVIFSA-N
XLogP0.42
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342275
(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 115453602
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342383
(E)-3-[4-(phenylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91687037
(E)-3-[4-[[2-(1,2-oxazol-3-yl)acetyl]amino]phenyl]prop-2-enoic acid
CID 75513414
(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
CID 115342327
3-[4-(1,4-oxazepane-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76979174
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid (CID 21105274) is (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid is NC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCOC1.
What is the InChIKey of (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is JCWJFLYUVNLPJV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16N2O5/c15-14(7-20-9-21-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+.
What are the key properties of (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 21105274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).