4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid

C12H23N3O4 — CID 129151246

IUPAC4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid
SMILESCCNCC(=O)NCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-13-9-11(17)15-7-3-5-10(16)14-8-4-6-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMMRQGECRKDHGJW-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.53
Rot. Bonds11

About 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid

4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid (PubChem CID 129151246) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid
PubChem CID129151246
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid
SMILESCCNCC(=O)NCCCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H23N3O4/c1-2-13-9-11(17)15-7-3-5-10(16)14-8-4-6-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyMMRQGECRKDHGJW-UHFFFAOYSA-N
XLogP-0.53
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid (CID 129151246) is 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid is CCNCC(=O)NCCCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid?
The InChIKey is MMRQGECRKDHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-2-13-9-11(17)15-7-3-5-10(16)14-8-4-6-12(18)19/h13H,2-9H2,1H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid?
4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of -0.53, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(ethylamino)acetyl]amino]butanoylamino]butanoic acid is sourced from PubChem (CID 129151246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).