2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C22H27ClFNO4 — CID 66527655

IUPAC2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C22H27ClFNO4/c1-4-28-20-11-15(12-25-19(22(26)27)9-14(2)3)10-17(23)21(20)29-13-16-7-5-6-8-18(16)24/h5-8,10-11,14,19,25H,4,9,12-13H2,1-3H3,(H,26,27)
InChIKeyQVLROTAPRUDXHV-UHFFFAOYSA-N
MW423.91 g/mol
LogP5.05
Rot. Bonds11

About 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66527655) has the molecular formula C22H27ClFNO4 and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66527655
Molecular FormulaC22H27ClFNO4
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCc1ccccc1F
InChIInChI=1S/C22H27ClFNO4/c1-4-28-20-11-15(12-25-19(22(26)27)9-14(2)3)10-17(23)21(20)29-13-16-7-5-6-8-18(16)24/h5-8,10-11,14,19,25H,4,9,12-13H2,1-3H3,(H,26,27)
InChIKeyQVLROTAPRUDXHV-UHFFFAOYSA-N
XLogP5.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.91
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66527405
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211211
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
2-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527077
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718662
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66527655) is 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is CCOc1cc(CNC(CC(C)C)C(=O)O)cc(Cl)c1OCc1ccccc1F.
What is the InChIKey of 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is QVLROTAPRUDXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFNO4/c1-4-28-20-11-15(12-25-19(22(26)27)9-14(2)3)10-17(23)21(20)29-13-16-7-5-6-8-18(16)24/h5-8,10-11,14,19,25H,4,9,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 423.91 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).