1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate

C21H23FN2O4 — CID 69409840

IUPAC1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate
SMILESCOC(=O)/C(=C(/C)NCc1ccccc1)[C@H](N)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C21H23FN2O4/c1-14(24-12-15-7-4-3-5-8-15)18(20(25)27-2)19(23)21(26)28-13-16-9-6-10-17(22)11-16/h3-11,19,24H,12-13,23H2,1-2H3/b18-14-/t19-/m0/s1
InChIKeyXHMYHFSGOBZNDQ-BSKAQADGSA-N
MW386.42 g/mol
LogP2.43
Rot. Bonds8

About 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate

1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate (PubChem CID 69409840) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate.

Molecular Properties

Compound Name1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate
PubChem CID69409840
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate
SMILESCOC(=O)/C(=C(/C)NCc1ccccc1)[C@H](N)C(=O)OCc1cccc(F)c1
InChIInChI=1S/C21H23FN2O4/c1-14(24-12-15-7-4-3-5-8-15)18(20(25)27-2)19(23)21(26)28-13-16-9-6-10-17(22)11-16/h3-11,19,24H,12-13,23H2,1-2H3/b18-14-/t19-/m0/s1
InChIKeyXHMYHFSGOBZNDQ-BSKAQADGSA-N
XLogP2.43
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate 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 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate?
The IUPAC name of 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate (CID 69409840) is 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate.
What is the SMILES notation for 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate?
The canonical SMILES for 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate is COC(=O)/C(=C(/C)NCc1ccccc1)[C@H](N)C(=O)OCc1cccc(F)c1.
What is the InChIKey of 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate?
The InChIKey is XHMYHFSGOBZNDQ-BSKAQADGSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(24-12-15-7-4-3-5-8-15)18(20(25)27-2)19(23)21(26)28-13-16-9-6-10-17(22)11-16/h3-11,19,24H,12-13,23H2,1-2H3/b18-14-/t19-/m0/s1.
What are the key properties of 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate?
1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate has a molecular weight of 386.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(3-fluorophenyl)methyl] 4-O-methyl (2S,3Z)-2-amino-3-[1-(benzylamino)ethylidene]butanedioate is sourced from PubChem (CID 69409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).