(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid

C13H15N3O4 — CID 115342327

IUPAC(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-10(7-11(15)17)13(20)16-9-4-1-8(2-5-9)3-6-12(18)19/h1-6,10H,7,14H2,(H2,15,17)(H,16,20)(H,18,19)/b6-3+
InChIKeyADXJVBHSTPKDAX-ZZXKWVIFSA-N
MW277.28 g/mol
LogP-0.07
Rot. Bonds6

About (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115342327) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
PubChem CID115342327
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
SMILESNC(=O)CC(N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H15N3O4/c14-10(7-11(15)17)13(20)16-9-4-1-8(2-5-9)3-6-12(18)19/h1-6,10H,7,14H2,(H2,15,17)(H,16,20)(H,18,19)/b6-3+
InChIKeyADXJVBHSTPKDAX-ZZXKWVIFSA-N
XLogP-0.07
TPSA135.51 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 ≤ 5-0.07
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-[(2,4-diamino-4-oxobutanoyl)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

(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
2-amino-N-phenylbutanediamide;dihydrochloride
CID 70455433
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
2-amino-N-(4-chlorophenyl)butanediamide
CID 60846546
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
2-amino-N-(4-nitrophenyl)butanediamide
CID 54928056
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
2-amino-N-[4-(methylsulfamoyl)phenyl]butanediamide
CID 60851728
2-amino-N-[4-(difluoromethoxy)phenyl]butanediamide;hydrochloride
CID 119955811
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
(E)-3-[4-[3-(ethylamino)butanoylamino]phenyl]prop-2-enoic acid
CID 115342286
2-amino-N-[4-(tert-butylcarbamoyl)phenyl]butanediamide
CID 119956305

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid (CID 115342327) is (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid is NC(=O)CC(N)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is ADXJVBHSTPKDAX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-10(7-11(15)17)13(20)16-9-4-1-8(2-5-9)3-6-12(18)19/h1-6,10H,7,14H2,(H2,15,17)(H,16,20)(H,18,19)/b6-3+.
What are the key properties of (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).