(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C19H22FNO3S — CID 99124287

IUPAC(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C19H22FNO3S/c1-25-10-9-18(19(22)23)21-12-14-5-4-7-16(11-14)24-13-15-6-2-3-8-17(15)20/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyMTWXEXMAAYRQLT-SFHVURJKSA-N
MW363.45 g/mol
LogP3.70
Rot. Bonds10

About (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 99124287) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID99124287
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C19H22FNO3S/c1-25-10-9-18(19(22)23)21-12-14-5-4-7-16(11-14)24-13-15-6-2-3-8-17(15)20/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyMTWXEXMAAYRQLT-SFHVURJKSA-N
XLogP3.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155887
2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528448
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528160
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528192
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295925
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527905
4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-2-ol
CID 111336609
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 99124287) is (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is MTWXEXMAAYRQLT-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-25-10-9-18(19(22)23)21-12-14-5-4-7-16(11-14)24-13-15-6-2-3-8-17(15)20/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 363.45 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 99124287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).