dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate

C14H18N2O5 — CID 61254635

IUPACdimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC(C)N)cc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-8(15)4-12(17)16-11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h5-8H,4,15H2,1-3H3,(H,16,17)
InChIKeyAIMRCPZGRLSPLD-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.94
Rot. Bonds5

About dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate

dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate (PubChem CID 61254635) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
PubChem CID61254635
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namedimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CC(C)N)cc(C(=O)OC)c1
InChIInChI=1S/C14H18N2O5/c1-8(15)4-12(17)16-11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h5-8H,4,15H2,1-3H3,(H,16,17)
InChIKeyAIMRCPZGRLSPLD-UHFFFAOYSA-N
XLogP0.94
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797
dimethyl 5-[[2-(dimethylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 17376207
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263133
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[(2-phenylacetyl)amino]benzene-1,3-dicarboxylate
CID 668857
dimethyl 5-[[2-(2-phenoxypropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 55315340
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate (CID 61254635) is dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CC(C)N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate?
The InChIKey is AIMRCPZGRLSPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(15)4-12(17)16-11-6-9(13(18)20-2)5-10(7-11)14(19)21-3/h5-8H,4,15H2,1-3H3,(H,16,17).
What are the key properties of dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 61254635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).