methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate

C14H17ClN2O4 — CID 112999994

IUPACmethyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
SMILESCCCC(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-3-4-12(18)16-8-13(19)17-11-7-9(14(20)21-2)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWJQGAIJMYDDLAR-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate (PubChem CID 112999994) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
PubChem CID112999994
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
SMILESCCCC(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-3-4-12(18)16-8-13(19)17-11-7-9(14(20)21-2)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)(H,17,19)
InChIKeyWJQGAIJMYDDLAR-UHFFFAOYSA-N
XLogP1.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 4-chloro-3-[[2-[[2-(4-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 113000016
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-[[2-(4-acetylanilino)acetyl]amino]-4-chlorobenzoate
CID 109009875
methyl 3-[3-[acetyl(propyl)amino]propanoylamino]-4-chlorobenzoate
CID 113115063
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016
methyl 4-chloro-3-[[2-[(2-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 113000009
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate (CID 112999994) is methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate is CCCC(=O)NCC(=O)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate?
The InChIKey is WJQGAIJMYDDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-4-12(18)16-8-13(19)17-11-7-9(14(20)21-2)5-6-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,16,18)(H,17,19).
What are the key properties of methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate has a molecular weight of 312.75 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 112999994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).