4-[dimethylamino(methoxycarbonyl)amino]butanoic acid

C8H16N2O4 — CID 3024681

IUPAC4-[dimethylamino(methoxycarbonyl)amino]butanoic acid
SMILESCOC(=O)N(CCCC(=O)O)N(C)C
InChIInChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyIDIMQMVYFOJCNT-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.40
Rot. Bonds5

About 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid

4-[dimethylamino(methoxycarbonyl)amino]butanoic acid (PubChem CID 3024681) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[dimethylamino(methoxycarbonyl)amino]butanoic acid
PubChem CID3024681
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name4-[dimethylamino(methoxycarbonyl)amino]butanoic acid
SMILESCOC(=O)N(CCCC(=O)O)N(C)C
InChIInChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKeyIDIMQMVYFOJCNT-UHFFFAOYSA-N
XLogP0.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Methoxycarbonyl)(methyl)amino]butanoic acid
CID 18442970
4-[Butanoyl(dimethylamino)amino]butanoic acid
CID 3024667
4-[Dimethylamino(3-hydroxypropanoyl)amino]butanoic acid
CID 20223793
4-[Acetyl(dimethylamino)amino]butanoic acid
CID 54548760
4-[Butoxycarbonyl(methyl)amino]butanoic acid
CID 134521807
4-[Dimethylamino(methoxycarbonyl)amino]butanoate
CID 3024680

Frequently Asked Questions

What is the IUPAC name of 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid (CID 3024681) is 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid is COC(=O)N(CCCC(=O)O)N(C)C.
What is the InChIKey of 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid?
The InChIKey is IDIMQMVYFOJCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-9(2)10(8(13)14-3)6-4-5-7(11)12/h4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid?
4-[dimethylamino(methoxycarbonyl)amino]butanoic acid has a molecular weight of 204.23 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethylamino(methoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 3024681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).