2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid

C17H21NO4 — CID 59617538

IUPAC2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
SMILESC=CCCCOC(=O)NC(C(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C17H21NO4/c1-2-3-6-9-22-17(21)18-15(16(19)20)14-10-12-7-4-5-8-13(12)11-14/h2,4-5,7-8,14-15H,1,3,6,9-11H2,(H,18,21)(H,19,20)
InChIKeyVBDGNUADWKAKQU-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.55
Rot. Bonds7

About 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid

2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid (PubChem CID 59617538) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
PubChem CID59617538
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid
SMILESC=CCCCOC(=O)NC(C(=O)O)C1Cc2ccccc2C1
InChIInChI=1S/C17H21NO4/c1-2-3-6-9-22-17(21)18-15(16(19)20)14-10-12-7-4-5-8-13(12)11-14/h2,4-5,7-8,14-15H,1,3,6,9-11H2,(H,18,21)(H,19,20)
InChIKeyVBDGNUADWKAKQU-UHFFFAOYSA-N
XLogP2.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)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-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid (CID 59617538) is 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid is C=CCCCOC(=O)NC(C(=O)O)C1Cc2ccccc2C1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid?
The InChIKey is VBDGNUADWKAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-6-9-22-17(21)18-15(16(19)20)14-10-12-7-4-5-8-13(12)11-14/h2,4-5,7-8,14-15H,1,3,6,9-11H2,(H,18,21)(H,19,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid?
2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-yl)-2-(pent-4-enoxycarbonylamino)acetic acid is sourced from PubChem (CID 59617538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).