[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate

C12H20N2O4 — CID 171651417

IUPAC[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)NCCNC(=O)CCCC
InChIInChI=1S/C12H20N2O4/c1-3-5-6-10(15)13-7-8-14-11(16)9-18-12(17)4-2/h4H,2-3,5-9H2,1H3,(H,13,15)(H,14,16)
InChIKeyIOSPUNQBBKLPPH-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds9

About [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate

[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate (PubChem CID 171651417) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate
PubChem CID171651417
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)NCCNC(=O)CCCC
InChIInChI=1S/C12H20N2O4/c1-3-5-6-10(15)13-7-8-14-11(16)9-18-12(17)4-2/h4H,2-3,5-9H2,1H3,(H,13,15)(H,14,16)
InChIKeyIOSPUNQBBKLPPH-UHFFFAOYSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
N-[2-(propanoylamino)ethyl]pentanamide
CID 108542545
4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[7-(pentanoylamino)heptyl]pentanamide
CID 4139658
2-acetyloxyethyl prop-2-enoate;2-prop-2-enoyloxyethyl 6-[3-[2-[(3-hexoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyhexanoate
CID 91006403
disodium;N-[2-(dodecanoylamino)ethyl]dodecanamide;bis(prop-2-enoate)
CID 175790751
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467
2-(tetradecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651397
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate?
The IUPAC name of [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate (CID 171651417) is [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate?
The canonical SMILES for [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate is C=CC(=O)OCC(=O)NCCNC(=O)CCCC.
What is the InChIKey of [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate?
The InChIKey is IOSPUNQBBKLPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-5-6-10(15)13-7-8-14-11(16)9-18-12(17)4-2/h4H,2-3,5-9H2,1H3,(H,13,15)(H,14,16).
What are the key properties of [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate?
[2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(pentanoylamino)ethylamino]ethyl] prop-2-enoate is sourced from PubChem (CID 171651417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).