benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate

C22H35N3O4 — CID 71063307

IUPACbenzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
SMILESCCCCCCCCCCNC(=O)NCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H35N3O4/c1-2-3-4-5-6-7-8-12-15-23-22(28)25-16-20(26)24-17-21(27)29-18-19-13-10-9-11-14-19/h9-11,13-14H,2-8,12,15-18H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyJODIAECKPBXOSI-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.29
Rot. Bonds15

About benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate

benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate (PubChem CID 71063307) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
PubChem CID71063307
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Namebenzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
SMILESCCCCCCCCCCNC(=O)NCC(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C22H35N3O4/c1-2-3-4-5-6-7-8-12-15-23-22(28)25-16-20(26)24-17-21(27)29-18-19-13-10-9-11-14-19/h9-11,13-14H,2-8,12,15-18H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyJODIAECKPBXOSI-UHFFFAOYSA-N
XLogP3.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[2-(nonylcarbamoylamino)acetyl]amino]propanoate;molecular hydrogen
CID 145477001
N-[2-(hexylamino)-2-oxoethyl]-2-phenylacetamide
CID 78801953
benzyl 2-[[2-[[2-[[2-[2-(dioctadecylamino)-2-oxoethoxy]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 101159097
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl heptadecanoate
CID 522569
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218
benzyl 2-[(2-propylsulfanylacetyl)amino]acetate
CID 52671611
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
benzyl 2-[4-(cyclohexylcarbamoylamino)butanoylamino]acetate
CID 16614928
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate (CID 71063307) is benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate is CCCCCCCCCCNC(=O)NCC(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate?
The InChIKey is JODIAECKPBXOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-2-3-4-5-6-7-8-12-15-23-22(28)25-16-20(26)24-17-21(27)29-18-19-13-10-9-11-14-19/h9-11,13-14H,2-8,12,15-18H2,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate?
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate has a molecular weight of 405.54 g/mol, XLogP of 3.29, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate is sourced from PubChem (CID 71063307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).