[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate

C19H23FN2O5S — CID 140987243

IUPAC[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIInChI=1S/C19H23FN2O5S/c1-19(18(21)23,13-27-28(2,24)25)22-11-14-6-8-17(9-7-14)26-12-15-4-3-5-16(20)10-15/h3-10,22H,11-13H2,1-2H3,(H2,21,23)
InChIKeyILJDIDXQDBLMCZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP1.71
Rot. Bonds10

About [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate

[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate (PubChem CID 140987243) has the molecular formula C19H23FN2O5S and a molecular weight of 410.47 g/mol. Its IUPAC name is [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate.

Molecular Properties

Compound Name[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate
PubChem CID140987243
Molecular FormulaC19H23FN2O5S
Molecular Weight410.47 g/mol
Exact Mass410.13
IUPAC Name[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIInChI=1S/C19H23FN2O5S/c1-19(18(21)23,13-27-28(2,24)25)22-11-14-6-8-17(9-7-14)26-12-15-4-3-5-16(20)10-15/h3-10,22H,11-13H2,1-2H3,(H2,21,23)
InChIKeyILJDIDXQDBLMCZ-UHFFFAOYSA-N
XLogP1.71
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
2-[4-[(3-fluorophenyl)methoxy]phenyl]ethyl carbamate
CID 11687874
4-[4-[(3-fluorophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663394
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanesulfonamide
CID 35388728
2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120985182
2-acetamido-2-cyano-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanamide
CID 67067988
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
tert-butyl N-[3-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-3-oxopropyl]carbamate
CID 38525612
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10193260
4-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]butanamide
CID 119283185
(2S)-2-amino-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]pentanamide
CID 153327338

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate?
The IUPAC name of [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate (CID 140987243) is [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate.
What is the SMILES notation for [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate?
The canonical SMILES for [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate is CC(COS(C)(=O)=O)(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.
What is the InChIKey of [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate?
The InChIKey is ILJDIDXQDBLMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5S/c1-19(18(21)23,13-27-28(2,24)25)22-11-14-6-8-17(9-7-14)26-12-15-4-3-5-16(20)10-15/h3-10,22H,11-13H2,1-2H3,(H2,21,23).
What are the key properties of [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate?
[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate has a molecular weight of 410.47 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate is sourced from PubChem (CID 140987243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).