Package name: 2,2-dimethylpropanamide

Package ID: 2443
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:09:37
Modified at 2016-09-03 23:09:37


The topology was generated using MOL2FF.

Chemical structure

General view

Detailed view


No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

preprocessor output "grompp-compatible"
Created at 2016-09-03 23:09:37 | Modified at 2016-10-29 12:09:11 | [download zip]
Type Description Hash (SHA1)
Topology TAY.itp 2eb313a0bfae97174c8a557c5d6f4ab4e2cb4777
Structure TAY.pdb 0fa713c7f7625350d251222a1b220247375d7892

Compound details

Ligand code TAY
Molecule identifier 219FC0DA3485ABB5
Displayed name 2,2-dimethylpropanamide
Canonical IUPAC name 2,2-dimethylpropanamide
Formula C5H11NO
Molecular weight 101.15
Charge 0
Number of atoms 18
PubChem CID 12957
CAS RN 754-10-9
Other names 2,2-dimethylpropanamide • Pivalamide • 754-10-9 • T71609_ALDRICH • NSC17584 • Propanamide, 2,2-dimethyl- • Trimethylacetamide • ZINC00167037 • FR-0367 • EINECS 212-043-4 • NSC 17584 • TL 00202


Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (