5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid

C13H16N2O6 — CID 62475221

IUPAC5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-21-3-2-10(14)11(16)15-9-5-7(12(17)18)4-8(6-9)13(19)20/h4-6,10H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyOEDOCRJJMVBHGR-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.39
Rot. Bonds7

About 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 62475221) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID62475221
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCOCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O6/c1-21-3-2-10(14)11(16)15-9-5-7(12(17)18)4-8(6-9)13(19)20/h4-6,10H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyOEDOCRJJMVBHGR-UHFFFAOYSA-N
XLogP0.39
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
2-amino-N-(4-bromo-3,5-dimethylphenyl)-4-methoxybutanamide
CID 107574238
methyl 3-[(2-amino-4-methoxybutanoyl)amino]benzoate
CID 62475767
4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
2-amino-N-(4-hydroxyphenyl)-4-methoxybutanamide
CID 62472832
4-[(2-amino-4-methoxybutanoyl)amino]-N-methylbenzamide
CID 55080716
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
2-amino-N-(4-ethoxyphenyl)-4-methoxybutanamide
CID 55080527
2-amino-N-[4-(ethylsulfonylamino)phenyl]-4-methoxybutanamide
CID 62473931

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid (CID 62475221) is 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid is COCCC(N)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is OEDOCRJJMVBHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-21-3-2-10(14)11(16)15-9-5-7(12(17)18)4-8(6-9)13(19)20/h4-6,10H,2-3,14H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 62475221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).