2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid

C10H21N3O4 — CID 54382506

IUPAC2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid
SMILESCN(C)CCOC(=O)C(N)CCNCC(=O)O
InChIInChI=1S/C10H21N3O4/c1-13(2)5-6-17-10(16)8(11)3-4-12-7-9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15)
InChIKeyVAXIKFCABXKLJO-UHFFFAOYSA-N
MW247.29 g/mol
LogP-1.52
Rot. Bonds9

About 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid

2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid (PubChem CID 54382506) has the molecular formula C10H21N3O4 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid
PubChem CID54382506
Molecular FormulaC10H21N3O4
Molecular Weight247.29 g/mol
Exact Mass247.15
IUPAC Name2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid
SMILESCN(C)CCOC(=O)C(N)CCNCC(=O)O
InChIInChI=1S/C10H21N3O4/c1-13(2)5-6-17-10(16)8(11)3-4-12-7-9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15)
InChIKeyVAXIKFCABXKLJO-UHFFFAOYSA-N
XLogP-1.52
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid?
The IUPAC name of 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid (CID 54382506) is 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid?
The canonical SMILES for 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid is CN(C)CCOC(=O)C(N)CCNCC(=O)O.
What is the InChIKey of 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid?
The InChIKey is VAXIKFCABXKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O4/c1-13(2)5-6-17-10(16)8(11)3-4-12-7-9(14)15/h8,12H,3-7,11H2,1-2H3,(H,14,15).
What are the key properties of 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid?
2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid has a molecular weight of 247.29 g/mol, XLogP of -1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-4-[2-(dimethylamino)ethoxy]-4-oxobutyl]amino]acetic acid is sourced from PubChem (CID 54382506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).