3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid

C12H18N2O2 — CID 116942779

IUPAC3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(C(N)C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C12H18N2O2/c1-7-3-4-9(8(2)5-7)12(14)10(13)6-11(15)16/h3-5,10,12H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyWEATWGFYLCHJIM-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.11
Rot. Bonds4

About 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid

3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid (PubChem CID 116942779) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
PubChem CID116942779
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(C(N)C(N)CC(=O)O)c(C)c1
InChIInChI=1S/C12H18N2O2/c1-7-3-4-9(8(2)5-7)12(14)10(13)6-11(15)16/h3-5,10,12H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyWEATWGFYLCHJIM-UHFFFAOYSA-N
XLogP1.11
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-diamino-3-(2,4-dimethylphenyl)propan-1-ol
CID 116942340
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 116942825
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
3-amino-3-(2,4-dimethylphenyl)-N'-methylpropanehydrazide
CID 116849645
5-[1-(2,4-dimethylphenyl)ethylamino]-3-methyl-5-oxopentanoic acid
CID 62964709
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
4-(2,4-dimethylphenyl)-4-hydroxy-3-(1-hydroxybutan-2-ylamino)butanoic acid
CID 82349733
2-[2-[1-(2,4-dimethylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113222453

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid (CID 116942779) is 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid is Cc1ccc(C(N)C(N)CC(=O)O)c(C)c1.
What is the InChIKey of 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid?
The InChIKey is WEATWGFYLCHJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7-3-4-9(8(2)5-7)12(14)10(13)6-11(15)16/h3-5,10,12H,6,13-14H2,1-2H3,(H,15,16).
What are the key properties of 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid?
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid is sourced from PubChem (CID 116942779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).