(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid

C14H16N2O3 — CID 115342388

IUPAC(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
SMILESC=CCNCC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-9-15-10-13(17)16-12-6-3-11(4-7-12)5-8-14(18)19/h2-8,15H,1,9-10H2,(H,16,17)(H,18,19)/b8-5+
InChIKeyCRUXXWTWNSWOFL-VMPITWQZSA-N
MW260.29 g/mol
LogP1.50
Rot. Bonds7

About (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 115342388) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID115342388
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
SMILESC=CCNCC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-2-9-15-10-13(17)16-12-6-3-11(4-7-12)5-8-14(18)19/h2-8,15H,1,9-10H2,(H,16,17)(H,18,19)/b8-5+
InChIKeyCRUXXWTWNSWOFL-VMPITWQZSA-N
XLogP1.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
N-(3-fluoro-4-hydroxyphenyl)-2-(prop-2-enylamino)acetamide
CID 79278789
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
N-(4-ethylsulfonylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285005
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
N-[4-(cyanomethyl)phenyl]-2-(prop-2-enylamino)acetamide
CID 78911112
2-fluoro-5-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79285678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid (CID 115342388) is (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid is C=CCNCC(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is CRUXXWTWNSWOFL-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-2-9-15-10-13(17)16-12-6-3-11(4-7-12)5-8-14(18)19/h2-8,15H,1,9-10H2,(H,16,17)(H,18,19)/b8-5+.
What are the key properties of (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).