2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid

C22H28ClNO4 — CID 66528798

IUPAC2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C22H28ClNO4/c1-5-27-19-11-16(12-24-20(14(2)3)22(25)26)10-18(23)21(19)28-13-17-9-7-6-8-15(17)4/h6-11,14,20,24H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyNHKUIEOWDLMFSR-UHFFFAOYSA-N
MW405.92 g/mol
LogP4.82
Rot. Bonds10

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

2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66528798) has the molecular formula C22H28ClNO4 and a molecular weight of 405.92 g/mol. Its IUPAC name is 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID66528798
Molecular FormulaC22H28ClNO4
Molecular Weight405.92 g/mol
Exact Mass405.17
IUPAC Name2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C22H28ClNO4/c1-5-27-19-11-16(12-24-20(14(2)3)22(25)26)10-18(23)21(19)28-13-17-9-7-6-8-15(17)4/h6-11,14,20,24H,5,12-13H2,1-4H3,(H,25,26)
InChIKeyNHKUIEOWDLMFSR-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

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Related Compounds

2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (CID 66528798) is 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is CCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccccc1C.
What is the InChIKey of 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is NHKUIEOWDLMFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO4/c1-5-27-19-11-16(12-24-20(14(2)3)22(25)26)10-18(23)21(19)28-13-17-9-7-6-8-15(17)4/h6-11,14,20,24H,5,12-13H2,1-4H3,(H,25,26).
What are the key properties of 2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic 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-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66528798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).