methyl 4-[acetyl(amino)amino]butanoate

C7H14N2O3 — CID 90211529

IUPACmethyl 4-[acetyl(amino)amino]butanoate
SMILESCOC(=O)CCCN(N)C(C)=O
InChIInChI=1S/C7H14N2O3/c1-6(10)9(8)5-3-4-7(11)12-2/h3-5,8H2,1-2H3
InChIKeyMWWDZGSTLXBFHQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.34
Rot. Bonds4

About methyl 4-[acetyl(amino)amino]butanoate

methyl 4-[acetyl(amino)amino]butanoate (PubChem CID 90211529) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is methyl 4-[acetyl(amino)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[acetyl(amino)amino]butanoate
PubChem CID90211529
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Namemethyl 4-[acetyl(amino)amino]butanoate
SMILESCOC(=O)CCCN(N)C(C)=O
InChIInChI=1S/C7H14N2O3/c1-6(10)9(8)5-3-4-7(11)12-2/h3-5,8H2,1-2H3
InChIKeyMWWDZGSTLXBFHQ-UHFFFAOYSA-N
XLogP-0.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl(amino)amino]butanoate?
The IUPAC name of methyl 4-[acetyl(amino)amino]butanoate (CID 90211529) is methyl 4-[acetyl(amino)amino]butanoate.
What is the SMILES notation for methyl 4-[acetyl(amino)amino]butanoate?
The canonical SMILES for methyl 4-[acetyl(amino)amino]butanoate is COC(=O)CCCN(N)C(C)=O.
What is the InChIKey of methyl 4-[acetyl(amino)amino]butanoate?
The InChIKey is MWWDZGSTLXBFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-6(10)9(8)5-3-4-7(11)12-2/h3-5,8H2,1-2H3.
What are the key properties of methyl 4-[acetyl(amino)amino]butanoate?
methyl 4-[acetyl(amino)amino]butanoate has a molecular weight of 174.20 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl(amino)amino]butanoate is sourced from PubChem (CID 90211529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).