2-methyl-3-(2-phenylethylamino)butanoic acid

C13H19NO2 — CID 79391507

IUPAC2-methyl-3-(2-phenylethylamino)butanoic acid
SMILESCC(NCCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(13(15)16)11(2)14-9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyJGWDYUBWGVOSAR-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.93
Rot. Bonds6

About 2-methyl-3-(2-phenylethylamino)butanoic acid

2-methyl-3-(2-phenylethylamino)butanoic acid (PubChem CID 79391507) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-methyl-3-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-phenylethylamino)butanoic acid
PubChem CID79391507
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-methyl-3-(2-phenylethylamino)butanoic acid
SMILESCC(NCCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C13H19NO2/c1-10(13(15)16)11(2)14-9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16)
InChIKeyJGWDYUBWGVOSAR-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
2-methyl-3-(1-phenylpropan-2-ylamino)butanoic acid
CID 79398614
2-methyl-3-(2-phenoxyethylamino)butanoic acid
CID 79391971
2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
1-N,1-N'-bis(2-phenylethyl)ethane-1,1-diamine
CID 141155075
(2S,3S)-3-methyl-N-(2-phenylethyl)pentan-2-amine
CID 28615648
3-ethyl-N-(2-phenylethyl)pentan-2-amine
CID 63844116
2-methyl-3-(2-phenylethylsulfonylamino)butanoic acid
CID 113415931
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907
N-phenyl-2-(2-phenylethylamino)propanamide
CID 43083341

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-phenylethylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(2-phenylethylamino)butanoic acid (CID 79391507) is 2-methyl-3-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(2-phenylethylamino)butanoic acid is CC(NCCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-phenylethylamino)butanoic acid?
The InChIKey is JGWDYUBWGVOSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(13(15)16)11(2)14-9-8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-phenylethylamino)butanoic acid?
2-methyl-3-(2-phenylethylamino)butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 79391507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).