methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate

C10H17FN2O4 — CID 87708476

IUPACmethyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate
SMILESCCCC(F)NC(=O)C(=O)NC(C)C(=O)OC
InChIInChI=1S/C10H17FN2O4/c1-4-5-7(11)13-9(15)8(14)12-6(2)10(16)17-3/h6-7H,4-5H2,1-3H3,(H,12,14)(H,13,15)
InChIKeySRYSKJHXSWBMAA-UHFFFAOYSA-N
MW248.25 g/mol
LogP-0.12
Rot. Bonds5

About methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate

methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate (PubChem CID 87708476) has the molecular formula C10H17FN2O4 and a molecular weight of 248.25 g/mol. Its IUPAC name is methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate
PubChem CID87708476
Molecular FormulaC10H17FN2O4
Molecular Weight248.25 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate
SMILESCCCC(F)NC(=O)C(=O)NC(C)C(=O)OC
InChIInChI=1S/C10H17FN2O4/c1-4-5-7(11)13-9(15)8(14)12-6(2)10(16)17-3/h6-7H,4-5H2,1-3H3,(H,12,14)(H,13,15)
InChIKeySRYSKJHXSWBMAA-UHFFFAOYSA-N
XLogP-0.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate?
The IUPAC name of methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate (CID 87708476) is methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate is CCCC(F)NC(=O)C(=O)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate?
The InChIKey is SRYSKJHXSWBMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O4/c1-4-5-7(11)13-9(15)8(14)12-6(2)10(16)17-3/h6-7H,4-5H2,1-3H3,(H,12,14)(H,13,15).
What are the key properties of methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate?
methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate has a molecular weight of 248.25 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-fluorobutylamino)-2-oxoacetyl]amino]propanoate is sourced from PubChem (CID 87708476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).