methyl 3-(3-oxobutanoylamino)propanoate

C8H13NO4 — CID 61249216

IUPACmethyl 3-(3-oxobutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)=O
InChIInChI=1S/C8H13NO4/c1-6(10)5-7(11)9-4-3-8(12)13-2/h3-5H2,1-2H3,(H,9,11)
InChIKeyYVSNUVBYFAZAIH-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.36
Rot. Bonds5

About methyl 3-(3-oxobutanoylamino)propanoate

methyl 3-(3-oxobutanoylamino)propanoate (PubChem CID 61249216) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 3-(3-oxobutanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxobutanoylamino)propanoate
PubChem CID61249216
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 3-(3-oxobutanoylamino)propanoate
SMILESCOC(=O)CCNC(=O)CC(C)=O
InChIInChI=1S/C8H13NO4/c1-6(10)5-7(11)9-4-3-8(12)13-2/h3-5H2,1-2H3,(H,9,11)
InChIKeyYVSNUVBYFAZAIH-UHFFFAOYSA-N
XLogP-0.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581
3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 3-[(2-methoxyacetyl)amino]propanoate
CID 60637209
methyl 3-[(2-sulfanylacetyl)amino]propanoate
CID 87900240
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
CID 61293180
methyl 3-[[4-(methylamino)-4-oxobutanoyl]amino]propanoate
CID 170452403
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
CID 139434277
methyl 3-(3-methylsulfonylpropanoylamino)propanoate
CID 55029430
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
methyl 3-(acetyloxycarbonylamino)propanoate
CID 174888449
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxobutanoylamino)propanoate?
The IUPAC name of methyl 3-(3-oxobutanoylamino)propanoate (CID 61249216) is methyl 3-(3-oxobutanoylamino)propanoate.
What is the SMILES notation for methyl 3-(3-oxobutanoylamino)propanoate?
The canonical SMILES for methyl 3-(3-oxobutanoylamino)propanoate is COC(=O)CCNC(=O)CC(C)=O.
What is the InChIKey of methyl 3-(3-oxobutanoylamino)propanoate?
The InChIKey is YVSNUVBYFAZAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(10)5-7(11)9-4-3-8(12)13-2/h3-5H2,1-2H3,(H,9,11).
What are the key properties of methyl 3-(3-oxobutanoylamino)propanoate?
methyl 3-(3-oxobutanoylamino)propanoate has a molecular weight of 187.19 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxobutanoylamino)propanoate is sourced from PubChem (CID 61249216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).