benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate

C21H26N2O7 — CID 158057787

IUPACbenzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
SMILESCC(=O)CCC(=O)CNC(=O)CC(=O)CCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O7/c1-15(24)7-8-18(26)12-22-20(28)11-17(25)9-10-19(27)23-13-21(29)30-14-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyBJDUWKWWLRNCNG-UHFFFAOYSA-N
MW418.45 g/mol
LogP0.64
Rot. Bonds14

About benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate

benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate (PubChem CID 158057787) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
PubChem CID158057787
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namebenzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
SMILESCC(=O)CCC(=O)CNC(=O)CC(=O)CCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O7/c1-15(24)7-8-18(26)12-22-20(28)11-17(25)9-10-19(27)23-13-21(29)30-14-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,22,28)(H,23,27)
InChIKeyBJDUWKWWLRNCNG-UHFFFAOYSA-N
XLogP0.64
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 6-[2-(3,6-dioxoheptoxymethyl)-2-[(3,6-dioxo-6-phenylmethoxyhexoxy)methyl]-3-[3-oxo-3-(2-oxopropylamino)propoxy]propoxy]-4-oxohexanoate
CID 158828789
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 26263009
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
benzyl 5-[(2-acetamido-3-phenylpropanoyl)amino]-4-oxopentanoate
CID 155884612
benzyl 2-[(2-tert-butylsulfanylacetyl)amino]acetate
CID 78786053

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate (CID 158057787) is benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate is CC(=O)CCC(=O)CNC(=O)CC(=O)CCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate?
The InChIKey is BJDUWKWWLRNCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-15(24)7-8-18(26)12-22-20(28)11-17(25)9-10-19(27)23-13-21(29)30-14-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,22,28)(H,23,27).
What are the key properties of benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate?
benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate has a molecular weight of 418.45 g/mol, XLogP of 0.64, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate is sourced from PubChem (CID 158057787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).