2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C22H28ClNO4 — CID 66529867

IUPAC2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H28ClNO4/c1-14(2)9-19(22(25)26)24-12-17-10-20(27-4)21(11-18(17)23)28-13-16-7-5-15(3)6-8-16/h5-8,10-11,14,19,24H,9,12-13H2,1-4H3,(H,25,26)
InChIKeyUTPNDAZIDMLAJU-UHFFFAOYSA-N
MW405.92 g/mol
LogP4.82
Rot. Bonds10

About 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66529867) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66529867
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1ccc(C)cc1
InChIInChI=1S/C22H28ClNO4/c1-14(2)9-19(22(25)26)24-12-17-10-20(27-4)21(11-18(17)23)28-13-16-7-5-15(3)6-8-16/h5-8,10-11,14,19,24H,9,12-13H2,1-4H3,(H,25,26)
InChIKeyUTPNDAZIDMLAJU-UHFFFAOYSA-N
XLogP4.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.92
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529982
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529446
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527914
2-[3-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propylamino]ethanol
CID 66537729
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66529867) is 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is COc1cc(CNC(CC(C)C)C(=O)O)c(Cl)cc1OCc1ccc(C)cc1.
What is the InChIKey of 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is UTPNDAZIDMLAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4/c1-14(2)9-19(22(25)26)24-12-17-10-20(27-4)21(11-18(17)23)28-13-16-7-5-15(3)6-8-16/h5-8,10-11,14,19,24H,9,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 405.92 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66529867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).