4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid

C21H27NO3 — CID 66528160

IUPAC4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
SMILESCc1ccccc1COc1cccc(CNC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C21H27NO3/c1-15(2)11-20(21(23)24)22-13-17-8-6-10-19(12-17)25-14-18-9-5-4-7-16(18)3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24)
InChIKeyXQZVHGUUDDYWBL-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.16
Rot. Bonds9

About 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid

4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid (PubChem CID 66528160) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
PubChem CID66528160
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
SMILESCc1ccccc1COc1cccc(CNC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C21H27NO3/c1-15(2)11-20(21(23)24)22-13-17-8-6-10-19(12-17)25-14-18-9-5-4-7-16(18)3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24)
InChIKeyXQZVHGUUDDYWBL-UHFFFAOYSA-N
XLogP4.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid
CID 66528381
(2R)-3-(1H-indol-3-yl)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 51993170
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39368949
4-methoxy-2-[[2-[3-[(2-methylphenyl)methoxy]phenyl]acetyl]amino]butanoic acid
CID 120703020
4-methyl-2-[[2-[(2-methylphenyl)methoxy]naphthalen-1-yl]methylamino]pentanoic acid
CID 66528178
(2S)-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51993135
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
N-methyl-1-[3-[(2-methylphenyl)methoxy]phenyl]methanamine
CID 19744687
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid (CID 66528160) is 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid is Cc1ccccc1COc1cccc(CNC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
The InChIKey is XQZVHGUUDDYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)11-20(21(23)24)22-13-17-8-6-10-19(12-17)25-14-18-9-5-4-7-16(18)3/h4-10,12,15,20,22H,11,13-14H2,1-3H3,(H,23,24).
What are the key properties of 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid?
4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[3-[(2-methylphenyl)methoxy]phenyl]methylamino]pentanoic acid is sourced from PubChem (CID 66528160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).