3-amino-4-(2,5-dimethylphenyl)butanoic acid

C12H17NO2 — CID 82351078

IUPAC3-amino-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-9(2)10(5-8)6-11(13)7-12(14)15/h3-5,11H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyKBORDPUZPVPSMS-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.65
Rot. Bonds4

About 3-amino-4-(2,5-dimethylphenyl)butanoic acid

3-amino-4-(2,5-dimethylphenyl)butanoic acid (PubChem CID 82351078) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-amino-4-(2,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(2,5-dimethylphenyl)butanoic acid
PubChem CID82351078
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-amino-4-(2,5-dimethylphenyl)butanoic acid
SMILESCc1ccc(C)c(CC(N)CC(=O)O)c1
InChIInChI=1S/C12H17NO2/c1-8-3-4-9(2)10(5-8)6-11(13)7-12(14)15/h3-5,11H,6-7,13H2,1-2H3,(H,14,15)
InChIKeyKBORDPUZPVPSMS-UHFFFAOYSA-N
XLogP1.65
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-4-(2-methylphenyl)butanoic acid;hydrochloride
CID 24820268
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
(3S)-3-amino-4-[5-[bis(2-bromoethyl)amino]-2-methylphenyl]butanoic acid
CID 126510911
1-(2,5-dimethylphenyl)-4-methylpentan-2-amine
CID 61482046
(3R)-3-amino-4-(2,4-dimethylphenyl)butanamide
CID 168863362
4-(2,5-dimethylphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82351058
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,5-dimethylphenyl)butanoic acid?
The IUPAC name of 3-amino-4-(2,5-dimethylphenyl)butanoic acid (CID 82351078) is 3-amino-4-(2,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-4-(2,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-amino-4-(2,5-dimethylphenyl)butanoic acid is Cc1ccc(C)c(CC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-(2,5-dimethylphenyl)butanoic acid?
The InChIKey is KBORDPUZPVPSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-3-4-9(2)10(5-8)6-11(13)7-12(14)15/h3-5,11H,6-7,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-4-(2,5-dimethylphenyl)butanoic acid?
3-amino-4-(2,5-dimethylphenyl)butanoic acid has a molecular weight of 207.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 82351078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).