(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid

C17H21NO4 — CID 169468034

IUPAC(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-12-4-5-13-6-8-14(9-7-13)10-11-15(19)20/h4-11H,12H2,1-3H3,(H,18,21)(H,19,20)/b5-4?,11-10+
InChIKeyGJMWCEAHZFHYHC-VAYNQDKLSA-N
MW303.36 g/mol
LogP3.32
Rot. Bonds5

About (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 169468034) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
PubChem CID169468034
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-12-4-5-13-6-8-14(9-7-13)10-11-15(19)20/h4-11H,12H2,1-3H3,(H,18,21)(H,19,20)/b5-4?,11-10+
InChIKeyGJMWCEAHZFHYHC-VAYNQDKLSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]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-methyl-2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]propanoic acid
CID 169468334
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467097
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
1-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]cyclopropane-1-carboxylic acid
CID 169468275
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]furan-2-carboxylic acid
CID 169468485
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid (CID 169468034) is (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)NCC=Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is GJMWCEAHZFHYHC-VAYNQDKLSA-N. The full InChI is InChI=1S/C17H21NO4/c1-17(2,3)22-16(21)18-12-4-5-13-6-8-14(9-7-13)10-11-15(19)20/h4-11H,12H2,1-3H3,(H,18,21)(H,19,20)/b5-4?,11-10+.
What are the key properties of (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169468034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).