3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid

C12H18N2O4 — CID 116942774

IUPAC3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(C(N)C(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O4/c1-17-7-3-4-10(18-2)8(5-7)12(14)9(13)6-11(15)16/h3-5,9,12H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyNDMBTGYKLVHRNT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.51
Rot. Bonds6

About 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid

3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid (PubChem CID 116942774) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
PubChem CID116942774
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1ccc(OC)c(C(N)C(N)CC(=O)O)c1
InChIInChI=1S/C12H18N2O4/c1-17-7-3-4-10(18-2)8(5-7)12(14)9(13)6-11(15)16/h3-5,9,12H,6,13-14H2,1-2H3,(H,15,16)
InChIKeyNDMBTGYKLVHRNT-UHFFFAOYSA-N
XLogP0.51
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
2-[2-amino-2-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 61327016
4-(2,5-dimethoxyphenyl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348737
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365
4-(2,5-dimethoxyphenyl)-3-(ethylamino)-4-hydroxybutanoic acid
CID 82348735
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)butan-2-ol
CID 96603983
3-amino-3-(2,5-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034749
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
(1R,2S)-1-amino-1-(2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160952
1-(2,5-dimethoxyphenyl)-2-methylpropane-1,3-diamine
CID 116933051
2-[1-(2,5-dimethoxyphenyl)ethoxy]acetic acid
CID 112514494
4-(2,5-dimethoxyphenyl)-4-hydroxybutanoic acid
CID 6493924

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid (CID 116942774) is 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid is COc1ccc(OC)c(C(N)C(N)CC(=O)O)c1.
What is the InChIKey of 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid?
The InChIKey is NDMBTGYKLVHRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-17-7-3-4-10(18-2)8(5-7)12(14)9(13)6-11(15)16/h3-5,9,12H,6,13-14H2,1-2H3,(H,15,16).
What are the key properties of 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid?
3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(2,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 116942774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).