2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid

C13H20N2O4 — CID 116957379

IUPAC2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(OC)c(C)c1OC)C(N)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-7-9(18-3)6-5-8(12(7)19-4)11(15-2)10(14)13(16)17/h5-6,10-11,15H,14H2,1-4H3,(H,16,17)
InChIKeySBZLRKCIEMRQAW-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.68
Rot. Bonds6

About 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid

2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid (PubChem CID 116957379) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
PubChem CID116957379
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(OC)c(C)c1OC)C(N)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-7-9(18-3)6-5-8(12(7)19-4)11(15-2)10(14)13(16)17/h5-6,10-11,15H,14H2,1-4H3,(H,16,17)
InChIKeySBZLRKCIEMRQAW-UHFFFAOYSA-N
XLogP0.68
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(4-methoxy-2,5-dimethylphenyl)-3-(methylamino)propanoic acid
CID 116957354
2-[amino-(2,4-dimethoxy-3-methylphenyl)methyl]butanoic acid
CID 116945089
2-amino-3-(dimethylamino)-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 116911478
(E)-4-(2,4-dimethoxy-3-methylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956334
2-amino-3-(2-methoxy-3,4,6-trimethylphenyl)-3-(methylamino)propanoic acid
CID 116957436
3-(2,4-dimethoxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 116932022
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
3-(2-methoxyphenyl)-2,3-bis(methylamino)propanoic acid
CID 116961127
3-amino-3-(3,4-dimethoxy-2-methylphenyl)propanoic acid
CID 117350574
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
2-(dimethylamino)-2-(4-methoxy-2,3-dimethylphenyl)acetic acid
CID 82476697

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid?
The IUPAC name of 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid (CID 116957379) is 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid?
The canonical SMILES for 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid is CNC(c1ccc(OC)c(C)c1OC)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid?
The InChIKey is SBZLRKCIEMRQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7-9(18-3)6-5-8(12(7)19-4)11(15-2)10(14)13(16)17/h5-6,10-11,15H,14H2,1-4H3,(H,16,17).
What are the key properties of 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid?
2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,4-dimethoxy-3-methylphenyl)-3-(methylamino)propanoic acid is sourced from PubChem (CID 116957379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).