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

C19H22FNO3 — CID 99124267

IUPAC(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C19H22FNO3/c1-13(2)18(19(22)23)21-11-14-6-5-8-16(10-14)24-12-15-7-3-4-9-17(15)20/h3-10,13,18,21H,11-12H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyMNMLWXMTVQOVAG-SFHVURJKSA-N
MW331.39 g/mol
LogP3.60
Rot. Bonds8

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

(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 99124267) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID99124267
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Name(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O
InChIInChI=1S/C19H22FNO3/c1-13(2)18(19(22)23)21-11-14-6-5-8-16(10-14)24-12-15-7-3-4-9-17(15)20/h3-10,13,18,21H,11-12H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyMNMLWXMTVQOVAG-SFHVURJKSA-N
XLogP3.60
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
CID 66527226
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625
4-[[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid
CID 4720686
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
2-[(2-fluorophenyl)methylamino]-3-methylbutanoic acid;hydrochloride
CID 163331541
N-[2-[3-[(2-fluorophenyl)methoxy]phenyl]ethyl]propan-2-amine
CID 154512400
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17295925
N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-phenylbutan-1-amine
CID 17155887
4-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-2-ol
CID 111336609
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (CID 99124267) is (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1cccc(OCc2ccccc2F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is MNMLWXMTVQOVAG-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-13(2)18(19(22)23)21-11-14-6-5-8-16(10-14)24-12-15-7-3-4-9-17(15)20/h3-10,13,18,21H,11-12H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 99124267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).