2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid

C15H19NO4 — CID 129171639

IUPAC2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid
SMILESC=CCCN(CC(=O)O)C(=O)OCC1=CC=CCC=C1
InChIInChI=1S/C15H19NO4/c1-2-3-10-16(11-14(17)18)15(19)20-12-13-8-6-4-5-7-9-13/h2,4,6-9H,1,3,5,10-12H2,(H,17,18)
InChIKeyNHSAROJMHJWLEB-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.53
Rot. Bonds7

About 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid

2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid (PubChem CID 129171639) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid
PubChem CID129171639
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid
SMILESC=CCCN(CC(=O)O)C(=O)OCC1=CC=CCC=C1
InChIInChI=1S/C15H19NO4/c1-2-3-10-16(11-14(17)18)15(19)20-12-13-8-6-4-5-7-9-13/h2,4,6-9H,1,3,5,10-12H2,(H,17,18)
InChIKeyNHSAROJMHJWLEB-UHFFFAOYSA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid (CID 129171639) is 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid is C=CCCN(CC(=O)O)C(=O)OCC1=CC=CCC=C1.
What is the InChIKey of 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid?
The InChIKey is NHSAROJMHJWLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-3-10-16(11-14(17)18)15(19)20-12-13-8-6-4-5-7-9-13/h2,4,6-9H,1,3,5,10-12H2,(H,17,18).
What are the key properties of 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid?
2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid has a molecular weight of 277.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-3-enyl(cyclohepta-1,3,6-trien-1-ylmethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 129171639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).