4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid

C12H18N2O8 — CID 20648247

IUPAC4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H18N2O8/c15-8(1-3-10(17)18)13-5-6-22-12(21)7-14-9(16)2-4-11(19)20/h1-7H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyKLMGXHYSAKDELJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP-1.51
Rot. Bonds11

About 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid

4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid (PubChem CID 20648247) has the molecular formula C12H18N2O8 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
PubChem CID20648247
Molecular FormulaC12H18N2O8
Molecular Weight318.28 g/mol
Exact Mass318.11
IUPAC Name4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCOC(=O)CNC(=O)CCC(=O)O
InChIInChI=1S/C12H18N2O8/c15-8(1-3-10(17)18)13-5-6-22-12(21)7-14-9(16)2-4-11(19)20/h1-7H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyKLMGXHYSAKDELJ-UHFFFAOYSA-N
XLogP-1.51
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(propanoylamino)acetyl]oxybutanoic acid
CID 126720921
fermium;4-oxo-4-[2-[4-oxo-4-[2-(oxomethylamino)ethylamino]butanoyl]oxyethoxy]butanoic acid
CID 168904052
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
5-(3-carboxypropanoylamino)-4-oxopentanoic acid
CID 102302142
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700
2-[[2-[2-[2-[[2-[2-[2-[(4-amino-4-oxobutanoyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]acetic acid
CID 123723639
4-[3-[[3-(3-carboxypropanoylamino)propyl-dimethylsilyl]oxy-dimethylsilyl]propylamino]-4-oxobutanoic acid
CID 170942066
4-(8-aminooctylamino)-4-oxobutanoic acid
CID 118437583
4-[[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129046478
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
2-methoxyethyl 2-(3-formamidopropanoylamino)acetate
CID 57278213

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid (CID 20648247) is 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCOC(=O)CNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid?
The InChIKey is KLMGXHYSAKDELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O8/c15-8(1-3-10(17)18)13-5-6-22-12(21)7-14-9(16)2-4-11(19)20/h1-7H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid?
4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid has a molecular weight of 318.28 g/mol, XLogP of -1.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20648247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).