3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid

C8H15N3O4 — CID 83115394

IUPAC3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid
SMILESCN(C)C(=O)NCCNC(=O)CC(=O)O
InChIInChI=1S/C8H15N3O4/c1-11(2)8(15)10-4-3-9-6(12)5-7(13)14/h3-5H2,1-2H3,(H,9,12)(H,10,15)(H,13,14)
InChIKeyPDDHHEPOHDGEND-UHFFFAOYSA-N
MW217.22 g/mol
LogP-1.15
Rot. Bonds5

About 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid

3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid (PubChem CID 83115394) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid
PubChem CID83115394
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid
SMILESCN(C)C(=O)NCCNC(=O)CC(=O)O
InChIInChI=1S/C8H15N3O4/c1-11(2)8(15)10-4-3-9-6(12)5-7(13)14/h3-5H2,1-2H3,(H,9,12)(H,10,15)(H,13,14)
InChIKeyPDDHHEPOHDGEND-UHFFFAOYSA-N
XLogP-1.15
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid (CID 83115394) is 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid is CN(C)C(=O)NCCNC(=O)CC(=O)O.
What is the InChIKey of 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid?
The InChIKey is PDDHHEPOHDGEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-11(2)8(15)10-4-3-9-6(12)5-7(13)14/h3-5H2,1-2H3,(H,9,12)(H,10,15)(H,13,14).
What are the key properties of 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid?
3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylcarbamoylamino)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 83115394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).