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

C15H20N2O3 — CID 115343532

IUPAC2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyBTLJSUYPXSBGQJ-BQYQJAHWSA-N
MW276.34 g/mol
LogP2.04
Rot. Bonds6

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

2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (PubChem CID 115343532) 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]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
PubChem CID115343532
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)/C=C/c1cccc(N)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/b8-7+
InChIKeyBTLJSUYPXSBGQJ-BQYQJAHWSA-N
XLogP2.04
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 ≤ 52.04
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]-2-methylpentanoic 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-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
2-[3-(3-fluorophenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79793129
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]acetic acid
CID 115343485
methyl 2-methyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentanoate
CID 55584239
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(E)-3-(3-aminophenyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]prop-2-enamide
CID 106255530
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
(E)-3-(3-aminophenyl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 39403849
(E)-3-(3-aminophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)prop-2-enamide
CID 106254784
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 115344008

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid (CID 115343532) is 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)/C=C/c1cccc(N)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
The InChIKey is BTLJSUYPXSBGQJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-9-15(2,14(19)20)17-13(18)8-7-11-5-4-6-12(16)10-11/h4-8,10H,3,9,16H2,1-2H3,(H,17,18)(H,19,20)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid?
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-2-methylpentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.04, 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]-2-methylpentanoic acid is sourced from PubChem (CID 115343532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).