(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid

C18H23FN2O5S — CID 3038502

IUPAC(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIInChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyYKOCHIUQOBQIAC-YDALLXLXSA-N
MW398.46 g/mol
LogP1.87
Rot. Bonds7

About (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid

(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid (PubChem CID 3038502) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
PubChem CID3038502
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
InChIInChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1
InChIKeyYKOCHIUQOBQIAC-YDALLXLXSA-N
XLogP1.87
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10193260
bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
CID 54596588
(2S)-1-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propan-1-ol
CID 155791401
2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-(furan-2-yl)acetamide
CID 46223823
(2S)-2-[[4-(3-fluorophenyl)phenyl]methylamino]propanamide
CID 121266382
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide;hydrochloride
CID 67125309
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-methoxyiminopropan-2-amine
CID 173136655
[3-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]-2-methyl-3-oxopropyl] methanesulfonate
CID 140987243
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2,2-dimethylpropanamide
CID 37469359
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanesulfonamide
CID 35388728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid?
The IUPAC name of (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid (CID 3038502) is (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid.
What is the SMILES notation for (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid?
The canonical SMILES for (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid is CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid?
The InChIKey is YKOCHIUQOBQIAC-YDALLXLXSA-N. The full InChI is InChI=1S/C17H19FN2O2.CH4O3S/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14;1-5(2,3)4/h2-9,12,20H,10-11H2,1H3,(H2,19,21);1H3,(H,2,3,4)/t12-;/m0./s1.
What are the key properties of (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid?
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid has a molecular weight of 398.46 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid is sourced from PubChem (CID 3038502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).