3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid

C19H23NO3 — CID 66527226

IUPAC3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H23NO3/c1-14(2)18(19(21)22)20-12-16-9-6-10-17(11-16)23-13-15-7-4-3-5-8-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)
InChIKeyMIIRIXVNHOJTJT-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.46
Rot. Bonds8

About 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid

3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid (PubChem CID 66527226) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
PubChem CID66527226
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1cccc(OCc2ccccc2)c1)C(=O)O
InChIInChI=1S/C19H23NO3/c1-14(2)18(19(21)22)20-12-16-9-6-10-17(11-16)23-13-15-7-4-3-5-8-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22)
InChIKeyMIIRIXVNHOJTJT-UHFFFAOYSA-N
XLogP3.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
(2S)-3-methyl-2-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 120510625
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
(2R)-3-methyl-2-[[(E)-3-(4-phenylmethoxyphenyl)prop-2-enyl]amino]butanoic acid
CID 122124269
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
(2S)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 29186893

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid (CID 66527226) is 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid is CC(C)C(NCc1cccc(OCc2ccccc2)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid?
The InChIKey is MIIRIXVNHOJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(2)18(19(21)22)20-12-16-9-6-10-17(11-16)23-13-15-7-4-3-5-8-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid?
3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-phenylmethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 66527226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).