3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid

C13H26N2O5 — CID 82960063

IUPAC3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid
SMILESCCOCCN(CCOCC)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H26N2O5/c1-4-19-8-6-15(7-9-20-5-2)13(18)14-10-11(3)12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMXLZCMVPDCSOTR-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.79
Rot. Bonds11

About 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid

3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 82960063) has the molecular formula C13H26N2O5 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID82960063
Molecular FormulaC13H26N2O5
Molecular Weight290.36 g/mol
Exact Mass290.18
IUPAC Name3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid
SMILESCCOCCN(CCOCC)C(=O)NCC(C)C(=O)O
InChIInChI=1S/C13H26N2O5/c1-4-19-8-6-15(7-9-20-5-2)13(18)14-10-11(3)12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyMXLZCMVPDCSOTR-UHFFFAOYSA-N
XLogP0.79
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
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 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid (CID 82960063) is 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid is CCOCCN(CCOCC)C(=O)NCC(C)C(=O)O.
What is the InChIKey of 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is MXLZCMVPDCSOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O5/c1-4-19-8-6-15(7-9-20-5-2)13(18)14-10-11(3)12(16)17/h11H,4-10H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid?
3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 0.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-ethoxyethyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82960063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).