dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate

C16H21NO5 — CID 2888853

IUPACdimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
SMILESCCCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C16H21NO5/c1-5-6-10(2)14(18)17-13-8-11(15(19)21-3)7-12(9-13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyOIWHTYPTRNREOF-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.63
Rot. Bonds6

About dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate

dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate (PubChem CID 2888853) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
PubChem CID2888853
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namedimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate
SMILESCCCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C16H21NO5/c1-5-6-10(2)14(18)17-13-8-11(15(19)21-3)7-12(9-13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18)
InChIKeyOIWHTYPTRNREOF-UHFFFAOYSA-N
XLogP2.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
dimethyl 5-[[(2S)-2-aminobutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263133
ethyl 3-[[(2S)-2-methylpentanoyl]amino]benzoate
CID 670808
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
5-(2-methylpentanoylamino)pyridine-3-carboxylic acid
CID 63153597
2-methyl-N-phenylpentanamide
CID 4627801
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate (CID 2888853) is dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate is CCCC(C)C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate?
The InChIKey is OIWHTYPTRNREOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-5-6-10(2)14(18)17-13-8-11(15(19)21-3)7-12(9-13)16(20)22-4/h7-10H,5-6H2,1-4H3,(H,17,18).
What are the key properties of dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-methylpentanoylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 2888853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).