2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid

C19H20ClFN2O6 — CID 155440006

IUPAC2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid
SMILESC/C(C(=O)NCC(=O)O)=C(/O)C1=C(N(C=O)Cc2ccc(Cl)cc2F)COCC1
InChIInChI=1S/C19H20ClFN2O6/c1-11(19(28)22-7-17(25)26)18(27)14-4-5-29-9-16(14)23(10-24)8-12-2-3-13(20)6-15(12)21/h2-3,6,10,27H,4-5,7-9H2,1H3,(H,22,28)(H,25,26)/b18-11-
InChIKeyZIHYXIPYKIZXSD-WQRHYEAKSA-N
MW426.83 g/mol
LogP2.14
Rot. Bonds8

About 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid

2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid (PubChem CID 155440006) has the molecular formula C19H20ClFN2O6 and a molecular weight of 426.83 g/mol. Its IUPAC name is 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid
PubChem CID155440006
Molecular FormulaC19H20ClFN2O6
Molecular Weight426.83 g/mol
Exact Mass426.10
IUPAC Name2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid
SMILESC/C(C(=O)NCC(=O)O)=C(/O)C1=C(N(C=O)Cc2ccc(Cl)cc2F)COCC1
InChIInChI=1S/C19H20ClFN2O6/c1-11(19(28)22-7-17(25)26)18(27)14-4-5-29-9-16(14)23(10-24)8-12-2-3-13(20)6-15(12)21/h2-3,6,10,27H,4-5,7-9H2,1H3,(H,22,28)(H,25,26)/b18-11-
InChIKeyZIHYXIPYKIZXSD-WQRHYEAKSA-N
XLogP2.14
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]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-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid (CID 155440006) is 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid is C/C(C(=O)NCC(=O)O)=C(/O)C1=C(N(C=O)Cc2ccc(Cl)cc2F)COCC1.
What is the InChIKey of 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid?
The InChIKey is ZIHYXIPYKIZXSD-WQRHYEAKSA-N. The full InChI is InChI=1S/C19H20ClFN2O6/c1-11(19(28)22-7-17(25)26)18(27)14-4-5-29-9-16(14)23(10-24)8-12-2-3-13(20)6-15(12)21/h2-3,6,10,27H,4-5,7-9H2,1H3,(H,22,28)(H,25,26)/b18-11-.
What are the key properties of 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid?
2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid has a molecular weight of 426.83 g/mol, XLogP of 2.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[5-[(4-chloro-2-fluorophenyl)methyl-formylamino]-3,6-dihydro-2H-pyran-4-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 155440006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).