octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate

C12H24N2O3 — CID 107436983

IUPACoctan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate
SMILESCCCCCCC(C)OC(=O)CNCC(N)=O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-7-10(2)17-12(16)9-14-8-11(13)15/h10,14H,3-9H2,1-2H3,(H2,13,15)
InChIKeyKKPUYSSZOQUSBX-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.96
Rot. Bonds10

About octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate

octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate (PubChem CID 107436983) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameoctan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate
PubChem CID107436983
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nameoctan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate
SMILESCCCCCCC(C)OC(=O)CNCC(N)=O
InChIInChI=1S/C12H24N2O3/c1-3-4-5-6-7-10(2)17-12(16)9-14-8-11(13)15/h10,14H,3-9H2,1-2H3,(H2,13,15)
InChIKeyKKPUYSSZOQUSBX-UHFFFAOYSA-N
XLogP0.96
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-2-tetradecan-2-yloxyethyl)amino]acetate
CID 23266850
octan-2-yl 2-(prop-2-ynylamino)acetate
CID 79272987
tridecan-2-yl 2-formamidoacetate
CID 76594869
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
nonan-2-yl butanoate
CID 551252
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
henicosan-2-yl hexadecanoate
CID 87097147

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate?
The IUPAC name of octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate (CID 107436983) is octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate.
What is the SMILES notation for octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate?
The canonical SMILES for octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate is CCCCCCC(C)OC(=O)CNCC(N)=O.
What is the InChIKey of octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate?
The InChIKey is KKPUYSSZOQUSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-3-4-5-6-7-10(2)17-12(16)9-14-8-11(13)15/h10,14H,3-9H2,1-2H3,(H2,13,15).
What are the key properties of octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate?
octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate has a molecular weight of 244.33 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-[(2-amino-2-oxoethyl)amino]acetate is sourced from PubChem (CID 107436983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).