methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate

C10H19N3O4 — CID 541978

IUPACmethyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N
InChIInChI=1S/C10H19N3O4/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyKNBQDLQVANYHFJ-UHFFFAOYSA-N
MW245.28 g/mol
LogP-1.48
Rot. Bonds5

About methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate

methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate (PubChem CID 541978) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
PubChem CID541978
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N
InChIInChI=1S/C10H19N3O4/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15)
InChIKeyKNBQDLQVANYHFJ-UHFFFAOYSA-N
XLogP-1.48
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The IUPAC name of methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate (CID 541978) is methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate.
What is the SMILES notation for methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The canonical SMILES for methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate is COC(=O)C(C)NC(=O)C(C)NC(=O)C(C)N.
What is the InChIKey of methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
The InChIKey is KNBQDLQVANYHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15).
What are the key properties of methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate?
methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate has a molecular weight of 245.28 g/mol, XLogP of -1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-aminopropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 541978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).