2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid

C9H17N3O4 — CID 25058025

IUPAC2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid
SMILESCCCCNC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-3-4-10-9(16)12-5-7(13)11-6-8(14)15/h2-6H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)
InChIKeyAETFFVCJXIXDBF-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.71
Rot. Bonds7

About 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid

2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid (PubChem CID 25058025) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid
PubChem CID25058025
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid
SMILESCCCCNC(=O)NCC(=O)NCC(=O)O
InChIInChI=1S/C9H17N3O4/c1-2-3-4-10-9(16)12-5-7(13)11-6-8(14)15/h2-6H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16)
InChIKeyAETFFVCJXIXDBF-UHFFFAOYSA-N
XLogP-0.71
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid (CID 25058025) is 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid is CCCCNC(=O)NCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid?
The InChIKey is AETFFVCJXIXDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-2-3-4-10-9(16)12-5-7(13)11-6-8(14)15/h2-6H2,1H3,(H,11,13)(H,14,15)(H2,10,12,16).
What are the key properties of 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid?
2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid has a molecular weight of 231.25 g/mol, XLogP of -0.71, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylcarbamoylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 25058025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).