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

C13H15N3O4 — CID 18690278

IUPAC(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
SMILESNCC(=O)NCC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-7-11(17)15-8-12(18)16-10-4-1-9(2-5-10)3-6-13(19)20/h1-6H,7-8,14H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+
InChIKeyMQMXZOPSFMBNQX-ZZXKWVIFSA-N
MW277.28 g/mol
LogP-0.20
Rot. Bonds6

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

(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid (PubChem CID 18690278) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
PubChem CID18690278
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
SMILESNCC(=O)NCC(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-7-11(17)15-8-12(18)16-10-4-1-9(2-5-10)3-6-13(19)20/h1-6H,7-8,14H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+
InChIKeyMQMXZOPSFMBNQX-ZZXKWVIFSA-N
XLogP-0.20
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[2-(4-ethenylanilino)-2-oxoethyl]acetamide
CID 143732888
(E)-3-[4-[[2-(prop-2-enylamino)acetyl]amino]phenyl]prop-2-enoic acid
CID 115342388
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
2-amino-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]acetamide
CID 60848088
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 115453602
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid (CID 18690278) is (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid is NCC(=O)NCC(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is MQMXZOPSFMBNQX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-7-11(17)15-8-12(18)16-10-4-1-9(2-5-10)3-6-13(19)20/h1-6H,7-8,14H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+.
What are the key properties of (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 18690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).