methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate

C15H19ClN2O4 — CID 5005247

IUPACmethyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H19ClN2O4/c1-9(2)13(15(21)17-8-12(19)22-3)18-14(20)10-4-6-11(16)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJEXUNEGLBLKRLN-UHFFFAOYSA-N
MW326.78 g/mol
LogP1.38
Rot. Bonds6

About methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate

methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate (PubChem CID 5005247) has the molecular formula C15H19ClN2O4 and a molecular weight of 326.78 g/mol. Its IUPAC name is methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate
PubChem CID5005247
Molecular FormulaC15H19ClN2O4
Molecular Weight326.78 g/mol
Exact Mass326.10
IUPAC Namemethyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C15H19ClN2O4/c1-9(2)13(15(21)17-8-12(19)22-3)18-14(20)10-4-6-11(16)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJEXUNEGLBLKRLN-UHFFFAOYSA-N
XLogP1.38
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate (CID 5005247) is methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate is COC(=O)CNC(=O)C(NC(=O)c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate?
The InChIKey is JEXUNEGLBLKRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O4/c1-9(2)13(15(21)17-8-12(19)22-3)18-14(20)10-4-6-11(16)7-5-10/h4-7,9,13H,8H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate?
methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate has a molecular weight of 326.78 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 5005247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).