2,2-bis(carbamoylamino)acetate

C4H7N4O4- — CID 5287444

IUPAC2,2-bis(carbamoylamino)acetate
SMILESNC(=O)NC(NC(N)=O)C(=O)[O-]
InChIInChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
InChIKeyNUCLJNSWZCHRKL-UHFFFAOYSA-M
MW175.12 g/mol
LogP-3.60
Rot. Bonds3

About 2,2-bis(carbamoylamino)acetate

2,2-bis(carbamoylamino)acetate (PubChem CID 5287444) has the molecular formula C4H7N4O4- and a molecular weight of 175.12 g/mol. Its IUPAC name is 2,2-bis(carbamoylamino)acetate.

Molecular Properties

Compound Name2,2-bis(carbamoylamino)acetate
PubChem CID5287444
Molecular FormulaC4H7N4O4-
Molecular Weight175.12 g/mol
Exact Mass175.05
IUPAC Name2,2-bis(carbamoylamino)acetate
SMILESNC(=O)NC(NC(N)=O)C(=O)[O-]
InChIInChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1
InChIKeyNUCLJNSWZCHRKL-UHFFFAOYSA-M
XLogP-3.60
TPSA150.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 5-3.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(carbamoylamino)acetate?
The IUPAC name of 2,2-bis(carbamoylamino)acetate (CID 5287444) is 2,2-bis(carbamoylamino)acetate.
What is the SMILES notation for 2,2-bis(carbamoylamino)acetate?
The canonical SMILES for 2,2-bis(carbamoylamino)acetate is NC(=O)NC(NC(N)=O)C(=O)[O-].
What is the InChIKey of 2,2-bis(carbamoylamino)acetate?
The InChIKey is NUCLJNSWZCHRKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1.
What are the key properties of 2,2-bis(carbamoylamino)acetate?
2,2-bis(carbamoylamino)acetate has a molecular weight of 175.12 g/mol, XLogP of -3.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(carbamoylamino)acetate is sourced from PubChem (CID 5287444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).