[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

C20H20FNO6 — CID 8988337

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO6/c1-13(20(25)22-10-14-3-6-16(21)7-4-14)28-19(24)12-27-17-8-5-15(11-23)9-18(17)26-2/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyFVCYKHQNSSYWMU-ZDUSSCGKSA-N
MW389.38 g/mol
LogP2.27
Rot. Bonds9

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (PubChem CID 8988337) has the molecular formula C20H20FNO6 and a molecular weight of 389.38 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
PubChem CID8988337
Molecular FormulaC20H20FNO6
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO6/c1-13(20(25)22-10-14-3-6-16(21)7-4-14)28-19(24)12-27-17-8-5-15(11-23)9-18(17)26-2/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyFVCYKHQNSSYWMU-ZDUSSCGKSA-N
XLogP2.27
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate 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

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753468
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46678709
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55419304
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753506
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753590
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739360
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate (CID 8988337) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is COc1cc(C=O)ccc1OCC(=O)O[C@@H](C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
The InChIKey is FVCYKHQNSSYWMU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FNO6/c1-13(20(25)22-10-14-3-6-16(21)7-4-14)28-19(24)12-27-17-8-5-15(11-23)9-18(17)26-2/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate has a molecular weight of 389.38 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8988337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).