2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid

C15H20N2O3 — CID 115344380

IUPAC2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10(2)13(15(19)20)9-17-14(18)7-6-11-4-3-5-12(16)8-11/h3-8,10,13H,9,16H2,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyQVFKNZVMROXKII-VOTSOKGWSA-N
MW276.34 g/mol
LogP1.75
Rot. Bonds6

About 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid

2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid (PubChem CID 115344380) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
PubChem CID115344380
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-10(2)13(15(19)20)9-17-14(18)7-6-11-4-3-5-12(16)8-11/h3-8,10,13H,9,16H2,1-2H3,(H,17,18)(H,19,20)/b7-6+
InChIKeyQVFKNZVMROXKII-VOTSOKGWSA-N
XLogP1.75
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic 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

4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(E)-3-(3-aminophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 115344482
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 115344489
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
(E)-3-(3-aminophenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 115343618
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
(E)-3-(3-aminophenyl)-N-(3-aminopropyl)prop-2-enamide
CID 115343655
(E)-3-(3-aminophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 115342777

Frequently Asked Questions

What is the IUPAC name of 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid (CID 115344380) is 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)/C=C/c1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid?
The InChIKey is QVFKNZVMROXKII-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(2)13(15(19)20)9-17-14(18)7-6-11-4-3-5-12(16)8-11/h3-8,10,13H,9,16H2,1-2H3,(H,17,18)(H,19,20)/b7-6+.
What are the key properties of 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid?
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 115344380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).