2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid

C11H21N3O4 — CID 62820971

IUPAC2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
SMILESCCN(C(C)C(=O)NC(=O)NC)C(C)(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-6-14(11(3,4)9(16)17)7(2)8(15)13-10(18)12-5/h7H,6H2,1-5H3,(H,16,17)(H2,12,13,15,18)
InChIKeyMLBSKVUPQZHSPH-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.02
Rot. Bonds5

About 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid

2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid (PubChem CID 62820971) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
PubChem CID62820971
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid
SMILESCCN(C(C)C(=O)NC(=O)NC)C(C)(C)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-6-14(11(3,4)9(16)17)7(2)8(15)13-10(18)12-5/h7H,6H2,1-5H3,(H,16,17)(H2,12,13,15,18)
InChIKeyMLBSKVUPQZHSPH-UHFFFAOYSA-N
XLogP0.02
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid (CID 62820971) is 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid is CCN(C(C)C(=O)NC(=O)NC)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid?
The InChIKey is MLBSKVUPQZHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-6-14(11(3,4)9(16)17)7(2)8(15)13-10(18)12-5/h7H,6H2,1-5H3,(H,16,17)(H2,12,13,15,18).
What are the key properties of 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid?
2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62820971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).