3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid

C18H21NO2 — CID 43468629

IUPAC3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(2)17(18(20)21)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyDUTGFYLOPDJXHO-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.55
Rot. Bonds6

About 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid

3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid (PubChem CID 43468629) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
PubChem CID43468629
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
SMILESCC(C)C(NCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H21NO2/c1-13(2)17(18(20)21)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21)
InChIKeyDUTGFYLOPDJXHO-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
3-methyl-2-[[4-[(2-methylphenyl)methoxy]phenyl]methylamino]butanoic acid
CID 66528504
(2S)-3-methyl-2-[(2-phenyl-1,3-thiazol-5-yl)methylamino]butanoic acid
CID 120510586

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid (CID 43468629) is 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid is CC(C)C(NCc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid?
The InChIKey is DUTGFYLOPDJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13(2)17(18(20)21)19-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,17,19H,12H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid?
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid is sourced from PubChem (CID 43468629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).