4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid

C9H18N2O4 — CID 106112313

IUPAC4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid
SMILESCOC(CN)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-11(5-3-4-8(12)13)9(14)7(6-10)15-2/h7H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyIJBYDWLPFNWZFK-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.72
Rot. Bonds7

About 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid

4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid (PubChem CID 106112313) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid
PubChem CID106112313
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid
SMILESCOC(CN)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C9H18N2O4/c1-11(5-3-4-8(12)13)9(14)7(6-10)15-2/h7H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyIJBYDWLPFNWZFK-UHFFFAOYSA-N
XLogP-0.72
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid (CID 106112313) is 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid is COC(CN)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid?
The InChIKey is IJBYDWLPFNWZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-11(5-3-4-8(12)13)9(14)7(6-10)15-2/h7H,3-6,10H2,1-2H3,(H,12,13).
What are the key properties of 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid?
4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid has a molecular weight of 218.25 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methoxypropanoyl)-methylamino]butanoic acid is sourced from PubChem (CID 106112313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).