methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate

C10H16N2O5 — CID 102351837

IUPACmethyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)CNC(C)=O
InChIInChI=1S/C10H16N2O5/c1-7(13)12-6-9(15)11-4-3-8(14)5-10(16)17-2/h3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyWXGAGAPBLYYGKF-UHFFFAOYSA-N
MW244.25 g/mol
LogP-1.24
Rot. Bonds7

About methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate

methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate (PubChem CID 102351837) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate
PubChem CID102351837
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Namemethyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)CNC(C)=O
InChIInChI=1S/C10H16N2O5/c1-7(13)12-6-9(15)11-4-3-8(14)5-10(16)17-2/h3-6H2,1-2H3,(H,11,15)(H,12,13)
InChIKeyWXGAGAPBLYYGKF-UHFFFAOYSA-N
XLogP-1.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-acetamidopropanoylamino)propanoate
CID 60637138
methyl 5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-oxopentanoate
CID 102351841
2-acetamido-N-(3-trimethoxysilylpropyl)acetamide
CID 87064791
methyl 3-[[2-(butanoylamino)acetyl]amino]propanoate
CID 60521395
methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
2-acetamido-N-[2-(ethylamino)ethyl]acetamide
CID 62657470
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171819363
methyl 3-[(2-formamidoacetyl)amino]propanoate
CID 127519438
6-[(2-acetamidoacetyl)amino]hexanoic acid
CID 24693828
2-acetamido-N-[(4S)-4-sulfanylpentyl]acetamide
CID 175617382
methyl 2-(3-oxobutylcarbamoylamino)acetate
CID 108895259
methyl 3-[(2-aminoacetyl)amino]propanoate
CID 60672581

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate?
The IUPAC name of methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate (CID 102351837) is methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate?
The canonical SMILES for methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate is COC(=O)CC(=O)CCNC(=O)CNC(C)=O.
What is the InChIKey of methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate?
The InChIKey is WXGAGAPBLYYGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-7(13)12-6-9(15)11-4-3-8(14)5-10(16)17-2/h3-6H2,1-2H3,(H,11,15)(H,12,13).
What are the key properties of methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate?
methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate has a molecular weight of 244.25 g/mol, XLogP of -1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-acetamidoacetyl)amino]-3-oxopentanoate is sourced from PubChem (CID 102351837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).