methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate

C21H30N2O6 — CID 143150981

IUPACmethyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
SMILESCCC(C)(C)OC(=O)N(CC(C)=O)CC(=O)N(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-6-21(3,4)29-20(27)23(12-16(2)24)14-18(25)22(15-19(26)28-5)13-17-10-8-7-9-11-17/h7-11H,6,12-15H2,1-5H3
InChIKeySUPPURPHLORWAY-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.40
Rot. Bonds10

About methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate

methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate (PubChem CID 143150981) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
PubChem CID143150981
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Namemethyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
SMILESCCC(C)(C)OC(=O)N(CC(C)=O)CC(=O)N(CC(=O)OC)Cc1ccccc1
InChIInChI=1S/C21H30N2O6/c1-6-21(3,4)29-20(27)23(12-16(2)24)14-18(25)22(15-19(26)28-5)13-17-10-8-7-9-11-17/h7-11H,6,12-15H2,1-5H3
InChIKeySUPPURPHLORWAY-UHFFFAOYSA-N
XLogP2.40
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate (CID 143150981) is methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate is CCC(C)(C)OC(=O)N(CC(C)=O)CC(=O)N(CC(=O)OC)Cc1ccccc1.
What is the InChIKey of methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate?
The InChIKey is SUPPURPHLORWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-6-21(3,4)29-20(27)23(12-16(2)24)14-18(25)22(15-19(26)28-5)13-17-10-8-7-9-11-17/h7-11H,6,12-15H2,1-5H3.
What are the key properties of methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate?
methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate has a molecular weight of 406.48 g/mol, XLogP of 2.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 143150981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).