methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate

C15H19ClN2O4 — CID 38239611

IUPACmethyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CNC(=O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-15(2,3)14(21)17-8-12(19)18-9-5-6-11(16)10(7-9)13(20)22-4/h5-7H,8H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyOBVGGVHPYNJRAS-UHFFFAOYSA-N
MW326.78 g/mol
LogP2.23
Rot. Bonds4

About methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate

methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate (PubChem CID 38239611) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
PubChem CID38239611
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)CNC(=O)C(C)(C)C)ccc1Cl
InChIInChI=1S/C15H19ClN2O4/c1-15(2,3)14(21)17-8-12(19)18-9-5-6-11(16)10(7-9)13(20)22-4/h5-7H,8H2,1-4H3,(H,17,21)(H,18,19)
InChIKeyOBVGGVHPYNJRAS-UHFFFAOYSA-N
XLogP2.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
N-[2-(4-methoxyanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 771979
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060
methyl 2-chloro-5-[[2-(2-methylphenyl)acetyl]amino]benzoate
CID 38239137
4-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43358320
N-[2-(4-tert-butylanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36860148
methyl 2-chloro-5-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 38238559
N-[2-(4-bromoanilino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36899593
methyl 2-chloro-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]benzoate
CID 37230278
N-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404195
methyl 5-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzoate
CID 82011968

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate (CID 38239611) is methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CNC(=O)C(C)(C)C)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate?
The InChIKey is OBVGGVHPYNJRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-15(2,3)14(21)17-8-12(19)18-9-5-6-11(16)10(7-9)13(20)22-4/h5-7H,8H2,1-4H3,(H,17,21)(H,18,19).
What are the key properties of methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate?
methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate has a molecular weight of 326.78 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoate is sourced from PubChem (CID 38239611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).